C154H212Cl2F19N43O19S3 — CID 162169406
6-chloro-N-(4,4-difluorocyclohexyl)-2-methylsulfanylpyrimidin-4-amine;6-cyclopentyloxy-N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;[1-[4-[(4,4-difluorocyclohexyl)amino]-6-(1-methylpyrrolidin-3-yl)oxypyrimidin-2-yl]pyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]-6-(1-methylpyrrolidin-3-yl)oxypyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-6-(1-methylpyrrolidin-3-yl)oxy-2-methylsulfanylpyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-6-(1-methylpyrrolidin-3-yl)oxy-2-methylsulfonylpyrimidin-4-amine;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(1-methylpyrrolidin-3-yl)oxypyrimidin-2-yl]pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate;methyl carbonochloridate;methyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate;1-methylpyrrolidin-3-ol (PubChem CID 162169406) has the molecular formula C154H212Cl2F19N43O19S3 and a molecular weight of 3497.74 g/mol. Its IUPAC name is 6-chloro-N-(4,4-difluorocyclohexyl)-2-methylsulfanylpyrimidin-4-amine;6-cyclopentyloxy-N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;[1-[4-[(4,4-difluorocyclohexyl)amino]-6-(1-methylpyrrolidin-3-yl)oxypyrimidin-2-yl]pyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]-6-(1-methylpyrrolidin-3-yl)oxypyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-6-(1-methylpyrrolidin-3-yl)oxy-2-methylsulfanylpyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-6-(1-methylpyrrolidin-3-yl)oxy-2-methylsulfonylpyrimidin-4-amine;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(1-methylpyrrolidin-3-yl)oxypyrimidin-2-yl]pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate;methyl carbonochloridate;methyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate;1-methylpyrrolidin-3-ol.
| Compound Name | 6-chloro-N-(4,4-difluorocyclohexyl)-2-methylsulfanylpyrimidin-4-amine;6-cyclopentyloxy-N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;[1-[4-[(4,4-difluorocyclohexyl)amino]-6-(1-methylpyrrolidin-3-yl)oxypyrimidin-2-yl]pyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]-6-(1-methylpyrrolidin-3-yl)oxypyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-6-(1-methylpyrrolidin-3-yl)oxy-2-methylsulfanylpyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-6-(1-methylpyrrolidin-3-yl)oxy-2-methylsulfonylpyrimidin-4-amine;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(1-methylpyrrolidin-3-yl)oxypyrimidin-2-yl]pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate;methyl carbonochloridate;methyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate;1-methylpyrrolidin-3-ol |
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| PubChem CID | 162169406 |
| Molecular Formula | C154H212Cl2F19N43O19S3 |
| Molecular Weight | 3497.74 g/mol |
| Exact Mass | 3494.52 |
| IUPAC Name | 6-chloro-N-(4,4-difluorocyclohexyl)-2-methylsulfanylpyrimidin-4-amine;6-cyclopentyloxy-N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;[1-[4-[(4,4-difluorocyclohexyl)amino]-6-(1-methylpyrrolidin-3-yl)oxypyrimidin-2-yl]pyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]-6-(1-methylpyrrolidin-3-yl)oxypyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-6-(1-methylpyrrolidin-3-yl)oxy-2-methylsulfanylpyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-6-(1-methylpyrrolidin-3-yl)oxy-2-methylsulfonylpyrimidin-4-amine;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(1-methylpyrrolidin-3-yl)oxypyrimidin-2-yl]pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate;methyl carbonochloridate;methyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate;1-methylpyrrolidin-3-ol |
| SMILES | CCOC(=O)c1ccn(-c2nc(NC3CCC(F)(F)CC3)cc(OC3CCN(C)C3)n2)n1.CCOC(=O)c1ccn[nH]1.CN1CCC(O)C1.CN1CCC(Oc2cc(NC3CCC(F)(F)CC3)nc(-n3ccc(CF)n3)n2)C1.CN1CCC(Oc2cc(NC3CCC(F)(F)CC3)nc(-n3ccc(CO)n3)n2)C1.CN1CCC(Oc2cc(NC3CCC(F)(F)CC3)nc(S(C)(=O)=O)n2)C1.COC(=O)Cl.COC(=O)N1CCC(Oc2cc(NC3CCC(F)(F)CC3)nc(-n3ccc(CF)n3)n2)C1.CSc1nc(Cl)cc(NC2CCC(F)(F)CC2)n1.CSc1nc(NC2CCC(F)(F)CC2)cc(OC2CCN(C)C2)n1.FCc1ccn(-c2nc(NC3CCC(F)(F)CC3)cc(OC3CCCC3)n2)n1 |
| InChI | InChI=1S/C21H28F2N6O3.C20H25F3N6O3.C19H25F3N6O.C19H24F3N5O.C19H26F2N6O2.C16H24F2N4O3S.C16H24F2N4OS.C11H14ClF2N3S.C6H8N2O2.C5H11NO.C2H3ClO2/c1-3-31-19(30)16-7-11-29(27-16)20-25-17(24-14-4-8-21(22,23)9-5-14)12-18(26-20)32-15-6-10-28(2)13-15;1-31-19(30)28-8-5-15(12-28)32-17-10-16(24-13-2-6-20(22,23)7-3-13)25-18(26-17)29-9-4-14(11-21)27-29;1-27-8-5-15(12-27)29-17-10-16(23-13-2-6-19(21,22)7-3-13)24-18(25-17)28-9-4-14(11-20)26-28;20-12-14-7-10-27(26-14)18-24-16(23-13-5-8-19(21,22)9-6-13)11-17(25-18)28-15-3-1-2-4-15;1-26-8-5-15(11-26)29-17-10-16(22-13-2-6-19(20,21)7-3-13)23-18(24-17)27-9-4-14(12-28)25-27;1-22-8-5-12(10-22)25-14-9-13(20-15(21-14)26(2,23)24)19-11-3-6-16(17,18)7-4-11;1-22-8-5-12(10-22)23-14-9-13(20-15(21-14)24-2)19-11-3-6-16(17,18)7-4-11;1-18-10-16-8(12)6-9(17-10)15-7-2-4-11(13,14)5-3-7;1-2-10-6(9)5-3-4-7-8-5;1-6-3-2-5(7)4-6;1-5-2(3)4/h7,11-12,14-15H,3-6,8-10,13H2,1-2H3,(H,24,25,26);4,9-10,13,15H,2-3,5-8,11-12H2,1H3,(H,24,25,26);4,9-10,13,15H,2-3,5-8,11-12H2,1H3,(H,23,24,25);7,10-11,13,15H,1-6,8-9,12H2,(H,23,24,25);4,9-10,13,15,28H,2-3,5-8,11-12H2,1H3,(H,22,23,24);9,11-12H,3-8,10H2,1-2H3,(H,19,20,21);9,11-12H,3-8,10H2,1-2H3,(H,19,20,21);6-7H,2-5H2,1H3,(H,15,16,17);3-4H,2H2,1H3,(H,7,8);5,7H,2-4H2,1H3;1H3 |
| InChIKey | ZNOSWKULHDMYER-UHFFFAOYSA-N |
| XLogP | 26.45 |
| TPSA | 687.35 Ų |
| H-Bond Donors | 11 |
| H-Bond Acceptors | 62 |
| Rotatable Bonds | 46 |
| Heavy Atoms | 240 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3497.74 |
| LogP ≤ 5 | 26.45 |
| H-Bond Donors ≤ 5 | 11 |
| H-Bond Acceptors ≤ 10 | 62 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'} |
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