Chemical : (1,2,4)Triazolo(1,5-a)pyrimidin-5-amine, N-(2-(4-morpholinyl)ethyl)-7-propyl-6-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-
Casrn : 168152-90-7 |
MolName : (1,2,4)Triazolo(1,5-a)pyrimidin-5-amine, N-(2-(4-morpholinyl)ethyl)-7-propyl-6-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)- |
MolecularFormula : C28H32N10O |
Smiles : CCCc1c(Cc(cc2)ccc2-c(cccc2)c2-c2n[nH]nn2)c(NCCN2CCOCC2)nc2ncnn12 |
InChI : InChI=1S/C28H32N10O/c1-2-5-25-24(26(32-28-30-19-31-38(25)28)29-12-13-37-14-16-39-17-15-37)18-20-8-10-21(11-9-20)22-6-3-4-7-23(22)27-33-35-36-34-27/h3-4,6-11,19H,2,5,12-18H2,1H3,(H,29,30,31,32)(H,33,34,35,36) |
InChIK : YHTUPEKTSKCIPO-UHFFFAOYSA-N |
CanonicalSyTyLFy : f9fc580842bdc9cf |
TotalMolweight : 524.631 |
Molweight : 524.631 |
MonoisotopicMass : 524.276055 |
CLogP : 2.9359 |
CLogS : -5.283 |
H Acceptors : 11 |
H Donors : 2 |
TotalSurfaceArea : 414.28 |
Relative PSA : 0.27221 |
PolarSurfaceArea : 122.04 |
Druglikeness : -0.94426 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.48718 |
Molecula Flexibility : 0.47954 |
Molecular Complexity : 0.93526 |
Fragments : 1 |
Non HAtoms : 39 |
NonCHAtoms : 11 |
Electronegative Atoms : 11 |
Rotatable Bond : 10 |
Rings Closures : 6 |
Small Rings : 6 |
Aromatic Rings : 5 |
Aromatic Atoms : 26 |
Sp3Atoms : 12 |
Symmetricatoms : 4 |
Amines : 1 |
AlkylAmines : 1 |
Aromatic Nitrogens : 8 |
BasicNitrogens : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
2 Click to Load Molecule - (1,2,4)Triazolo(1,5-a)pyrimidin-5-amine, N-(2-(4-morpholinyl)ethyl)-7-propyl-6-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-
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