C110H131N31O11 — CID 157341993
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(5-ethyl-4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[5-(hydroxymethyl)pyrrolo[3,2-b]pyridin-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxypyrrolo[3,2-b]pyridin-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(6-methoxypyrrolo[3,2-c]pyridin-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 157341993) has the molecular formula C110H131N31O11 and a molecular weight of 2063.46 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(5-ethyl-4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[5-(hydroxymethyl)pyrrolo[3,2-b]pyridin-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxypyrrolo[3,2-b]pyridin-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(6-methoxypyrrolo[3,2-c]pyridin-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.
| Compound Name | N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(5-ethyl-4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[5-(hydroxymethyl)pyrrolo[3,2-b]pyridin-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxypyrrolo[3,2-b]pyridin-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(6-methoxypyrrolo[3,2-c]pyridin-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide |
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| PubChem CID | 157341993 |
| Molecular Formula | C110H131N31O11 |
| Molecular Weight | 2063.46 g/mol |
| Exact Mass | 2062.06 |
| IUPAC Name | N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(5-ethyl-4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[5-(hydroxymethyl)pyrrolo[3,2-b]pyridin-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxypyrrolo[3,2-b]pyridin-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(6-methoxypyrrolo[3,2-c]pyridin-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide |
| SMILES | C=CC(=O)Nc1cc(Nc2ncc(CC)c(-n3ccc4ccccc43)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-n3ccc4cnc(OC)cc43)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-n3ccc4nc(CO)ccc43)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-n3ccc4nc(OC)ccc43)n2)c(OC)cc1N(C)CCN(C)C |
| InChI | InChI=1S/C29H35N7O2.3C27H32N8O3/c1-7-20-19-30-29(33-28(20)36-14-13-21-11-9-10-12-24(21)36)32-23-17-22(31-27(37)8-2)25(18-26(23)38-6)35(5)16-15-34(3)4;1-7-25(36)30-19-14-20(23(37-5)15-22(19)34(4)13-12-33(2)3)31-27-28-10-8-24(32-27)35-11-9-18-17-29-26(38-6)16-21(18)35;1-7-25(36)29-19-16-20(23(37-5)17-22(19)34(4)15-14-33(2)3)31-27-28-12-10-24(32-27)35-13-11-18-21(35)8-9-26(30-18)38-6;1-6-26(37)30-20-15-21(24(38-5)16-23(20)34(4)14-13-33(2)3)31-27-28-11-9-25(32-27)35-12-10-19-22(35)8-7-18(17-36)29-19/h8-14,17-19H,2,7,15-16H2,1,3-6H3,(H,31,37)(H,30,32,33);7-11,14-17H,1,12-13H2,2-6H3,(H,30,36)(H,28,31,32);7-13,16-17H,1,14-15H2,2-6H3,(H,29,36)(H,28,31,32);6-12,15-16,36H,1,13-14,17H2,2-5H3,(H,30,37)(H,28,31,32) |
| InChIKey | BGMSJFSZNGAQPF-UHFFFAOYSA-N |
| XLogP | 15.44 |
| TPSA | 427.56 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 38 |
| Rotatable Bonds | 44 |
| Heavy Atoms | 152 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2063.46 |
| LogP ≤ 5 | 15.44 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 38 |
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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