C161H153F5N32O14S — CID 158677134
3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-3H-indol-2-yl]-N-cyclopentyl-3,4-dihydro-2H-chromene-6-carboxamide;3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-3H-indol-2-yl]-N-[2-(dimethylamino)ethyl]-3,4-dihydro-2H-chromene-6-carboxamide;3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-3H-indol-2-yl]-N-methoxy-N-methyl-3,4-dihydro-2H-chromene-6-carboxamide;3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-3H-indol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-2H-chromene-6-carboxamide;3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-3H-indol-2-yl]-N-(2-thiophen-2-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide;3-[6-(2-aminopyrimidin-4-yl)-3H-pyrrolo[3,2-b]pyridin-2-yl]-N-(2-methylpropyl)-3,4-dihydro-2H-chromene-6-carboxamide (PubChem CID 158677134) has the molecular formula C161H153F5N32O14S and a molecular weight of 2887.26 g/mol. Its IUPAC name is 3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-3H-indol-2-yl]-N-cyclopentyl-3,4-dihydro-2H-chromene-6-carboxamide;3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-3H-indol-2-yl]-N-[2-(dimethylamino)ethyl]-3,4-dihydro-2H-chromene-6-carboxamide;3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-3H-indol-2-yl]-N-methoxy-N-methyl-3,4-dihydro-2H-chromene-6-carboxamide;3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-3H-indol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-2H-chromene-6-carboxamide;3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-3H-indol-2-yl]-N-(2-thiophen-2-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide;3-[6-(2-aminopyrimidin-4-yl)-3H-pyrrolo[3,2-b]pyridin-2-yl]-N-(2-methylpropyl)-3,4-dihydro-2H-chromene-6-carboxamide.
| Compound Name | 3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-3H-indol-2-yl]-N-cyclopentyl-3,4-dihydro-2H-chromene-6-carboxamide;3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-3H-indol-2-yl]-N-[2-(dimethylamino)ethyl]-3,4-dihydro-2H-chromene-6-carboxamide;3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-3H-indol-2-yl]-N-methoxy-N-methyl-3,4-dihydro-2H-chromene-6-carboxamide;3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-3H-indol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-2H-chromene-6-carboxamide;3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-3H-indol-2-yl]-N-(2-thiophen-2-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide;3-[6-(2-aminopyrimidin-4-yl)-3H-pyrrolo[3,2-b]pyridin-2-yl]-N-(2-methylpropyl)-3,4-dihydro-2H-chromene-6-carboxamide |
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| PubChem CID | 158677134 |
| Molecular Formula | C161H153F5N32O14S |
| Molecular Weight | 2887.26 g/mol |
| Exact Mass | 2885.19 |
| IUPAC Name | 3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-3H-indol-2-yl]-N-cyclopentyl-3,4-dihydro-2H-chromene-6-carboxamide;3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-3H-indol-2-yl]-N-[2-(dimethylamino)ethyl]-3,4-dihydro-2H-chromene-6-carboxamide;3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-3H-indol-2-yl]-N-methoxy-N-methyl-3,4-dihydro-2H-chromene-6-carboxamide;3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-3H-indol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-2H-chromene-6-carboxamide;3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-3H-indol-2-yl]-N-(2-thiophen-2-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide;3-[6-(2-aminopyrimidin-4-yl)-3H-pyrrolo[3,2-b]pyridin-2-yl]-N-(2-methylpropyl)-3,4-dihydro-2H-chromene-6-carboxamide |
| SMILES | CC(C)CNC(=O)c1ccc2c(c1)CC(C1=Nc3cc(-c4ccnc(N)n4)cnc3C1)CO2.CN(C)CCNC(=O)c1ccc2c(c1)CC(C1=Nc3cc(-c4ccnc(N)n4)cc(F)c3C1)CO2.CON(C)C(=O)c1ccc2c(c1)CC(C1=Nc3cc(-c4ccnc(N)n4)cc(F)c3C1)CO2.COc1ccc(CCNC(=O)c2ccc3c(c2)CC(C2=Nc4cc(-c5ccnc(N)n5)cc(F)c4C2)CO3)cc1.Nc1nccc(-c2cc(F)c3c(c2)N=C(C2COc4ccc(C(=O)NC5CCCC5)cc4C2)C3)n1.Nc1nccc(-c2cc(F)c3c(c2)N=C(C2COc4ccc(C(=O)NCCc5cccs5)cc4C2)C3)n1 |
| InChI | InChI=1S/C31H28FN5O3.C28H24FN5O2S.C27H26FN5O2.C26H27FN6O2.C25H26N6O2.C24H22FN5O3/c1-39-23-5-2-18(3-6-23)8-10-34-30(38)19-4-7-29-21(12-19)13-22(17-40-29)27-16-24-25(32)14-20(15-28(24)36-27)26-9-11-35-31(33)37-26;29-22-12-17(23-6-8-32-28(30)34-23)13-25-21(22)14-24(33-25)19-11-18-10-16(3-4-26(18)36-15-19)27(35)31-7-5-20-2-1-9-37-20;28-21-11-16(22-7-8-30-27(29)33-22)12-24-20(21)13-23(32-24)18-10-17-9-15(5-6-25(17)35-14-18)26(34)31-19-3-1-2-4-19;1-33(2)8-7-29-25(34)15-3-4-24-17(9-15)10-18(14-35-24)22-13-19-20(27)11-16(12-23(19)31-22)21-5-6-30-26(28)32-21;1-14(2)11-29-24(32)15-3-4-23-16(7-15)8-18(13-33-23)20-10-21-22(30-20)9-17(12-28-21)19-5-6-27-25(26)31-19;1-30(32-2)23(31)13-3-4-22-15(7-13)8-16(12-33-22)20-11-17-18(25)9-14(10-21(17)28-20)19-5-6-27-24(26)29-19/h2-7,9,11-12,14-15,22H,8,10,13,16-17H2,1H3,(H,34,38)(H2,33,35,37);1-4,6,8-10,12-13,19H,5,7,11,14-15H2,(H,31,35)(H2,30,32,34);5-9,11-12,18-19H,1-4,10,13-14H2,(H,31,34)(H2,29,30,33);3-6,9,11-12,18H,7-8,10,13-14H2,1-2H3,(H,29,34)(H2,28,30,32);3-7,9,12,14,18H,8,10-11,13H2,1-2H3,(H,29,32)(H2,26,27,31);3-7,9-10,16H,8,11-12H2,1-2H3,(H2,26,27,29) |
| InChIKey | IEQWHPJMQUKVQJ-UHFFFAOYSA-N |
| XLogP | 23.72 |
| TPSA | 640.74 Ų |
| H-Bond Donors | 11 |
| H-Bond Acceptors | 41 |
| Rotatable Bonds | 32 |
| Heavy Atoms | 213 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2887.26 |
| LogP ≤ 5 | 23.72 |
| H-Bond Donors ≤ 5 | 11 |
| H-Bond Acceptors ≤ 10 | 41 |
| Structural Alerts | {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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