MH4
Summary
Name: | 1-METHYL-8-{[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]AMINO}-N-[(2-METHYLPYRIDIN-4-YL)METHYL]-4,5-DIHYDRO-1H-PYRAZOLO[4,3-H]QUINAZOLINE-3-CARBOXAMIDE |
Formula: | C29 H33 N9 O |
Formal charge: | 0 |
Formula weight: | 523.632 Da |
Component type: | non-polymer |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 10.04 | 1-methyl-8-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-N-[(2-methylpyridin-4-yl)methyl]-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide |
OpenEye OEToolkits | 1.6.1 | 1-methyl-8-[[4-(4-methylpiperazin-1-yl)phenyl]amino]-N-[(2-methylpyridin-4-yl)methyl]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | O=C(NCc1ccnc(c1)C)c4nn(c3c2nc(ncc2CCc34)Nc5ccc(cc5)N6CCN(C)CC6)C |
SMILES_CANONICAL | CACTVS | 3.352 | CN1CCN(CC1)c2ccc(Nc3ncc4CCc5c(nn(C)c5c4n3)C(=O)NCc6ccnc(C)c6)cc2 |
SMILES | CACTVS | 3.352 | CN1CCN(CC1)c2ccc(Nc3ncc4CCc5c(nn(C)c5c4n3)C(=O)NCc6ccnc(C)c6)cc2 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.6.1 | Cc1cc(ccn1)CNC(=O)c2c3c(n(n2)C)-c4c(cnc(n4)Nc5ccc(cc5)N6CCN(CC6)C)CC3 |
SMILES | OpenEye OEToolkits | 1.6.1 | Cc1cc(ccn1)CNC(=O)c2c3c(n(n2)C)-c4c(cnc(n4)Nc5ccc(cc5)N6CCN(CC6)C)CC3 |
InChI | InChI | 1.03 | InChI=1S/C29H33N9O/c1-19-16-20(10-11-30-19)17-31-28(39)26-24-9-4-21-18-32-29(34-25(21)27(24)37(3)35-26)33-22-5-7-23(8-6-22)38-14-12-36(2)13-15-38/h5-8,10-11,16,18H,4,9,12-15,17H2,1-3H3,(H,31,39)(H,32,33,34) |
InChIKey | InChI | 1.03 | BMPXFYMECYEYOL-UHFFFAOYSA-N |