C167H199Cl6N37O19S6 — CID 157080744
N-[4-chloro-2-[(2S)-2-[5-[(2R)-2-ethylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-(3-ethynyl-3-methylpyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[6-methyl-5-[(3R)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[6-methyl-5-(3-phenoxypyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[6-methyl-5-(3-phenylpyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[6-methyl-5-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide (PubChem CID 157080744) has the molecular formula C167H199Cl6N37O19S6 and a molecular weight of 3433.79 g/mol. Its IUPAC name is N-[4-chloro-2-[(2S)-2-[5-[(2R)-2-ethylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-(3-ethynyl-3-methylpyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[6-methyl-5-[(3R)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[6-methyl-5-(3-phenoxypyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[6-methyl-5-(3-phenylpyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[6-methyl-5-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide.
| Compound Name | N-[4-chloro-2-[(2S)-2-[5-[(2R)-2-ethylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-(3-ethynyl-3-methylpyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[6-methyl-5-[(3R)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[6-methyl-5-(3-phenoxypyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[6-methyl-5-(3-phenylpyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[6-methyl-5-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide |
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| PubChem CID | 157080744 |
| Molecular Formula | C167H199Cl6N37O19S6 |
| Molecular Weight | 3433.79 g/mol |
| Exact Mass | 3428.22 |
| IUPAC Name | N-[4-chloro-2-[(2S)-2-[5-[(2R)-2-ethylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-(3-ethynyl-3-methylpyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[6-methyl-5-[(3R)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[6-methyl-5-(3-phenoxypyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[6-methyl-5-(3-phenylpyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[6-methyl-5-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide |
| SMILES | C#CC1(C)CCN(c2nc3cc([C@@H]4CCCCN4C(=O)c4cc(Cl)ccc4NS(C)(=O)=O)nn3cc2C)C1.CC[C@@H]1CCCN1c1nc2cc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)nn2cc1C.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CCC(Oc2ccccc2)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CCC(c2ccccc2)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CCC[C@H]1CN1CCCC1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC[C@@H](C)C1 |
| InChI | InChI=1S/C30H33ClN6O4S.C30H33ClN6O3S.C29H38ClN7O3S.C27H31ClN6O3S.C26H33ClN6O3S.C25H31ClN6O3S/c1-20-18-37-28(32-29(20)35-15-13-23(19-35)41-22-8-4-3-5-9-22)17-26(33-37)27-10-6-7-14-36(27)30(38)24-16-21(31)11-12-25(24)34-42(2,39)40;1-20-18-37-28(32-29(20)35-15-13-22(19-35)21-8-4-3-5-9-21)17-26(33-37)27-10-6-7-14-36(27)30(38)24-16-23(31)11-12-25(24)34-41(2,39)40;1-20-18-37-27(31-28(20)35-15-7-8-22(35)19-34-12-5-6-13-34)17-25(32-37)26-9-3-4-14-36(26)29(38)23-16-21(30)10-11-24(23)33-41(2,39)40;1-5-27(3)11-13-32(17-27)25-18(2)16-34-24(29-25)15-22(30-34)23-8-6-7-12-33(23)26(35)20-14-19(28)9-10-21(20)31-38(4,36)37;1-4-19-8-7-13-31(19)25-17(2)16-33-24(28-25)15-22(29-33)23-9-5-6-12-32(23)26(34)20-14-18(27)10-11-21(20)30-37(3,35)36;1-16-9-11-30(14-16)24-17(2)15-32-23(27-24)13-21(28-32)22-6-4-5-10-31(22)25(33)19-12-18(26)7-8-20(19)29-36(3,34)35/h3-5,8-9,11-12,16-18,23,27,34H,6-7,10,13-15,19H2,1-2H3;3-5,8-9,11-12,16-18,22,27,34H,6-7,10,13-15,19H2,1-2H3;10-11,16-18,22,26,33H,3-9,12-15,19H2,1-2H3;1,9-10,14-16,23,31H,6-8,11-13,17H2,2-4H3;10-11,14-16,19,23,30H,4-9,12-13H2,1-3H3;7-8,12-13,15-16,22,29H,4-6,9-11,14H2,1-3H3/t23?,27-;22?,27-;22-,26-;23-,27?;19-,23+;16-,22+/m000011/s1 |
| InChIKey | ADMYRHNUKWRIBF-YAORMDLESA-N |
| XLogP | 28.37 |
| TPSA | 611.93 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 44 |
| Rotatable Bonds | 36 |
| Heavy Atoms | 235 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3433.79 |
| LogP ≤ 5 | 28.37 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 44 |
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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