A1A4E
Summary
| Name: | (2P)-3-(3-chloro-2-methoxyanilino)-2-[3-({(2R)-1-[(2E)-4-(dimethylamino)but-2-enoyl]-2-methylpyrrolidin-2-yl}ethynyl)pyridin-4-yl]-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one |
| Formula: | C32 H35 Cl N6 O3 |
| Formal charge: | 0 |
| Formula weight: | 587.112 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (2P)-3-(3-chloro-2-methoxyanilino)-2-[3-({(2R)-1-[(2E)-4-(dimethylamino)but-2-enoyl]-2-methylpyrrolidin-2-yl}ethynyl)pyridin-4-yl]-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one |
| OpenEye OEToolkits | 2.0.7 | 3-[(3-chloranyl-2-methoxy-phenyl)amino]-2-[3-[2-[(2~{R})-1-[4-(dimethylamino)but-2-enoyl]-2-methyl-pyrrolidin-2-yl]ethynyl]pyridin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(\C=C\CN(C)C)N1CCCC1(C)C#Cc1cnccc1c1[NH]c2CCNC(=O)c2c1Nc1cccc(Cl)c1OC |
| InChI | InChI | 1.06 | InChI=1S/C32H35ClN6O3/c1-32(14-7-19-39(32)26(40)10-6-18-38(2)3)15-11-21-20-34-16-12-22(21)28-29(27-24(36-28)13-17-35-31(27)41)37-25-9-5-8-23(33)30(25)42-4/h5-6,8-10,12,16,20,36-37H,7,13-14,17-19H2,1-4H3,(H,35,41)/b10-6+/t32-/m1/s1 |
| InChIKey | InChI | 1.06 | UMSJPISUMQOUKS-LMZGTLAXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1c(Cl)cccc1Nc2c([nH]c3CCNC(=O)c23)c4ccncc4C#C[C@@]5(C)CCCN5C(=O)/C=C/CN(C)C |
| SMILES | CACTVS | 3.385 | COc1c(Cl)cccc1Nc2c([nH]c3CCNC(=O)c23)c4ccncc4C#C[C]5(C)CCCN5C(=O)C=CCN(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@]1(CCCN1C(=O)C=CCN(C)C)C#Cc2cnccc2c3c(c4c([nH]3)CCNC4=O)Nc5cccc(c5OC)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1(CCCN1C(=O)C=CCN(C)C)C#Cc2cnccc2c3c(c4c([nH]3)CCNC4=O)Nc5cccc(c5OC)Cl |
