XV3
Summary
| 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-{4-[(dimethylamino)methyl]-5-methylpyridin-2-yl}prop-2-en-1-one |
| Formula: | C41 H46 Cl F4 N9 O2 |
| Formal charge: | 0 |
| Formula weight: | 808.31 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (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-{4-[(dimethylamino)methyl]-5-methylpyridin-2-yl}prop-2-en-1-one |
| OpenEye OEToolkits | 2.0.7 | (~{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-[4-[(dimethylamino)methyl]-5-methyl-pyridin-2-yl]prop-2-en-1-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CN(C)Cc1cc(ncc1C)/C=C/C(=O)N1CC(C)N(CC1)c1nc(nc2c(F)c(c3nc(N)cc(C)c3C(F)(F)F)c(Cl)cc21)OCC12CC(=C)CN2CCC1 |
| InChI | InChI | 1.06 | InChI=1S/C41H46ClF4N9O2/c1-23-17-40(10-7-11-54(40)19-23)22-57-39-50-36-29(16-30(42)33(35(36)43)37-34(41(44,45)46)24(2)14-31(47)49-37)38(51-39)55-13-12-53(20-26(55)4)32(56)9-8-28-15-27(21-52(5)6)25(3)18-48-28/h8-9,14-16,18,26H,1,7,10-13,17,19-22H2,2-6H3,(H2,47,49)/b9-8+/t26-,40-/m0/s1 |
| InChIKey | InChI | 1.06 | ARFKGOAWGZZHCX-HGVRHMOLSA-N |
| SMILES_CANONICAL | 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\c7cc(CN(C)C)c(C)cn7 |
| 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=Cc7cc(CN(C)C)c(C)cn7 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc(nc(c1C(F)(F)F)c2c(cc3c(c2F)nc(nc3N4CCN(C[C@@H]4C)C(=O)/C=C/c5cc(c(cn5)C)CN(C)C)OC[C@@]67CCCN6CC(=C)C7)Cl)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc(nc(c1C(F)(F)F)c2c(cc3c(c2F)nc(nc3N4CCN(CC4C)C(=O)C=Cc5cc(c(cn5)C)CN(C)C)OCC67CCCN6CC(=C)C7)Cl)N |
