XQ6
(2E)-1-{(3S)-4-[(7M)-7-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloro-8-fluoro-2-{[(4R,7aS)-2-methylidenetetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}quinazolin-4-yl]-3-methylpiperazin-1-yl}-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)prop-2-en-1-one
| Created: | 2023-11-08 |
| Last modified: | 2023-12-20 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 99 |
| Chiral Atom Count | 2 |
| Bond Count | 106 |
| Aromatic Bond Count | 23 |
Chemical Component Summary | |
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| Name | (2E)-1-{(3S)-4-[(7M)-7-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloro-8-fluoro-2-{[(4R,7aS)-2-methylidenetetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}quinazolin-4-yl]-3-methylpiperazin-1-yl}-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)prop-2-en-1-one |
| Systematic Name (OpenEye OEToolkits) | (~{E})-1-[(3~{S})-4-[7-[6-azanyl-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloranyl-8-fluoranyl-2-[[(8~{S})-6-methylidene-2,3,5,7-tetrahydro-1~{H}-pyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3-methyl-piperazin-1-yl]-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)prop-2-en-1-one |
| Formula | C41 H43 Cl F4 N8 O2 |
| Molecular Weight | 791.279 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | FC(F)(F)c1c(C)cc(N)nc1c1c(F)c2nc(nc(N3CCN(CC3C)C(=O)/C=C/c3cccc4CCNCc43)c2cc1Cl)OCC12CC(=C)CN2CCC1 |
| SMILES | CACTVS | 3.385 | C[CH]1CN(CCN1c2nc(OC[C]34CCCN3CC(=C)C4)nc5c(F)c(c(Cl)cc25)c6nc(N)cc(C)c6C(F)(F)F)C(=O)C=Cc7cccc8CCNCc78 |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc(nc(c1C(F)(F)F)c2c(cc3c(c2F)nc(nc3N4CCN(CC4C)C(=O)C=Cc5cccc6c5CNCC6)OCC78CCCN7CC(=C)C8)Cl)N |
| Canonical SMILES | CACTVS | 3.385 | C[C@H]1CN(CCN1c2nc(OC[C@@]34CCCN3CC(=C)C4)nc5c(F)c(c(Cl)cc25)c6nc(N)cc(C)c6C(F)(F)F)C(=O)\C=C\c7cccc8CCNCc78 |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc(nc(c1C(F)(F)F)c2c(cc3c(c2F)nc(nc3N4CCN(C[C@@H]4C)C(=O)/C=C/c5cccc6c5CNCC6)OC[C@@]78CCCN7CC(=C)C8)Cl)N |
| InChI | InChI | 1.06 | InChI=1S/C41H43ClF4N8O2/c1-23-18-40(11-5-13-53(40)20-23)22-56-39-50-36-28(17-30(42)33(35(36)43)37-34(41(44,45)46)24(2)16-31(47)49-37)38(51-39)54-15-14-52(21-25(54)3)32(55)9-8-26-6-4-7-27-10-12-48-19-29(26)27/h4,6-9,16-17,25,48H,1,5,10-15,18-22H2,2-3H3,(H2,47,49)/b9-8+/t25-,40-/m0/s1 |
| InChIKey | InChI | 1.06 | XQQOMNLLENOABJ-FXWKYHFRSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 169488822 |
