2-[4-[(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methylamino]benzoyl]pentanedioic acid
Formula:C19H20N6O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[4-[(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methylamino]benzoyl]pentanedioic acid is not a drug-like molecule.
| MolName | 2-[4-[(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methylamino]benzoyl]pentanedioic acid |
| MolecularFormula | C19H20N6O5 |
| Smiles | Nc1c(c(CNc(cc2)ccc2C(C(CCC(O)=O)C(O)=O)=O)c[nH]2)c2nc(N)n1 |
| InChI | InChI=1S/C19H20N6O5/c20-16-14-10(8-23-17(14)25-19(21)24-16)7-22-11-3-1-9(2-4-11)15(28)12(18(29)30)5-6-13(26)27/h1-4,8,12,22H,5-7H2,(H,26,27)(H,29,30)(H5,20,21,23,24,25)/t12-/m0/s1 |
| InChIK | KXXMKKCNJCFQDI-LBPRGKRZSA-N |
| TotalMolweight | 412.405 |
| Molweight | 412.405 |
| MonoisotopicMass | 412.149519 |
| CLogP | -0.5906 |
| CLogS | -4.917 |
| H Acceptors | 11 |
| H Donors | 6 |
| TotalSurfaceArea | 302.94 |
| Relative PSA | 0.47287 |
| PolarSurfaceArea | 197.31 |
| Druglikeness | -1.0833 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| StereoCenters | 1 |
| Rotatable Bond | 9 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| Amines | 1 |
| Aromatic Amines | 1 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 2 |
| AcidicOxygens | 2 |
| StereoCon | racemate |
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1 - 2-[4-[(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methylamino]benzoyl]pentanedioic acid | 2 - 2-[4-[(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methylamino]benzoyl]pentanedioic acid
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