(E)-3-[2-(4-benzylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
Formula:C28H26N6O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-[2-(4-benzylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-[2-(4-benzylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide |
| MolecularFormula | C28H26N6O3 |
| Smiles | N#C/C(/C(NCc1ccco1)=O)=C\C1=C(N2CCN(Cc3ccccc3)CC2)N=C(C=CC=C2)N2C1=O |
| InChI | InChI=1S/C28H26N6O3/c29-18-22(27(35)30-19-23-9-6-16-37-23)17-24-26(31-25-10-4-5-11-34(25)28(24)36)33-14-12-32(13-15-33)20-21-7-2-1-3-8-21/h1-11,16-17H,12-15,19-20H2,(H,30,35) |
| InChIK | IBVVQUYKAUUZHF-UHFFFAOYSA-N |
| TotalMolweight | 494.553 |
| Molweight | 494.553 |
| MonoisotopicMass | 494.206639 |
| CLogP | 1.5171 |
| CLogS | -4.112 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 387.94 |
| Relative PSA | 0.22522 |
| PolarSurfaceArea | 105.18 |
| Druglikeness | 3.4403 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | polar activated DB; twice activated DB |
| Shape Index | 0.51351 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| Amides | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 2 |
| StereoCon |
Click to Load Molecule:
1 - (E)-3-[2-(4-benzylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide | 2 - (E)-3-[2-(4-benzylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off