9VS
Summary
| Name: | cis-4-[(2-[(4-{[4-(1,3-dioxolan-2-yl)pyridin-2-yl]ethynyl}phenyl)amino]-5-{4-[(4-methylpiperazin-1-yl)methyl]phenyl}pyrimidin-4-yl)amino]cyclohexan-1-ol |
| Formula: | C38 H43 N7 O3 |
| Formal charge: | 0 |
| Formula weight: | 645.793 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | cis-4-[(2-[(4-{[4-(1,3-dioxolan-2-yl)pyridin-2-yl]ethynyl}phenyl)amino]-5-{4-[(4-methylpiperazin-1-yl)methyl]phenyl}pyrimidin-4-yl)amino]cyclohexan-1-ol |
| OpenEye OEToolkits | 2.0.6 | 4-[[2-[[4-[2-[4-(1,3-dioxolan-2-yl)pyridin-2-yl]ethynyl]phenyl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OC1CCC(CC1)Nc7c(c3ccc(CN2CCN(C)CC2)cc3)cnc(Nc6ccc(C#Cc5nccc(C4OCCO4)c5)cc6)n7 |
| InChI | InChI | 1.03 | InChI=1S/C38H43N7O3/c1-44-18-20-45(21-19-44)26-28-2-7-29(8-3-28)35-25-40-38(43-36(35)41-31-12-14-34(46)15-13-31)42-32-9-4-27(5-10-32)6-11-33-24-30(16-17-39-33)37-47-22-23-48-37/h2-5,7-10,16-17,24-25,31,34,37,46H,12-15,18-23,26H2,1H3,(H2,40,41,42,43)/t31-,34+ |
| InChIKey | InChI | 1.03 | NUKXTUWDAYJQEV-GXJRYFAHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1CCN(CC1)Cc2ccc(cc2)c3cnc(Nc4ccc(cc4)C#Cc5cc(ccn5)C6OCCO6)nc3N[C@H]7CC[C@@H](O)CC7 |
| SMILES | CACTVS | 3.385 | CN1CCN(CC1)Cc2ccc(cc2)c3cnc(Nc4ccc(cc4)C#Cc5cc(ccn5)C6OCCO6)nc3N[CH]7CC[CH](O)CC7 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CN1CCN(CC1)Cc2ccc(cc2)c3cnc(nc3NC4CCC(CC4)O)Nc5ccc(cc5)C#Cc6cc(ccn6)C7OCCO7 |
| SMILES | OpenEye OEToolkits | 2.0.6 | CN1CCN(CC1)Cc2ccc(cc2)c3cnc(nc3NC4CCC(CC4)O)Nc5ccc(cc5)C#Cc6cc(ccn6)C7OCCO7 |
