A1CZE
Summary
| Name: | (4M)-2-amino-4-(6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}quinazolin-7-yl)-7-fluoro-1-benzothiophene-3-carbonitrile |
| Formula: | C31 H29 Cl F3 N7 O S |
| Formal charge: | 0 |
| Formula weight: | 640.121 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (4M)-2-amino-4-(6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}quinazolin-7-yl)-7-fluoro-1-benzothiophene-3-carbonitrile |
| OpenEye OEToolkits | 3.1.0.0 | 2-azanyl-4-[6-chloranyl-4-[(1~{R},5~{S})-3,8-diazabicyclo[3.2.1]octan-8-yl]-8-fluoranyl-2-[[(2~{R},8~{S})-2-fluoranyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoranyl-1-benzothiophene-3-carbonitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | FC1CC2(CCCN2C1)COc1nc2c(F)c(c3ccc(F)c4sc(N)c(C#N)c34)c(Cl)cc2c(n1)N1C2CCC1CNC2 |
| InChI | InChI | 1.06 | InChI=1S/C31H29ClF3N7OS/c32-21-8-19-26(25(35)24(21)18-4-5-22(34)27-23(18)20(10-36)28(37)44-27)39-30(40-29(19)42-16-2-3-17(42)12-38-11-16)43-14-31-6-1-7-41(31)13-15(33)9-31/h4-5,8,15-17,38H,1-3,6-7,9,11-14,37H2/t15-,16-,17+,31+/m1/s1 |
| InChIKey | InChI | 1.06 | MNAOSCAPYBYMQV-QHXZRSOMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1sc2c(F)ccc(c3c(Cl)cc4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)N7[C@@H]8CC[C@H]7CNC8)c2c1C#N |
| SMILES | CACTVS | 3.385 | Nc1sc2c(F)ccc(c3c(Cl)cc4c(nc(OC[C]56CCCN5C[CH](F)C6)nc4c3F)N7[CH]8CC[CH]7CNC8)c2c1C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1cc(c2c(c1c3c(cc4c(c3F)nc(nc4N5[C@@H]6CC[C@H]5CNC6)OC[C@@]78CCCN7C[C@@H](C8)F)Cl)c(c(s2)N)C#N)F |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1cc(c2c(c1c3c(cc4c(c3F)nc(nc4N5C6CCC5CNC6)OCC78CCCN7CC(C8)F)Cl)c(c(s2)N)C#N)F |
