C186H212F3N41O18 — CID 158757032
(2S)-2-amino-N-[4-[2-(3-methyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]propanamide;3-hydroxy-N-[4-[2-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-3-methylbutanamide;(3S,6S)-6-(hydroxymethyl)-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide;1-methyl-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]cyclopropane-1-carboxamide;(2R)-N-[4-[2-(3-methyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide;(2R)-N-[4-[2-[4-morpholin-4-yl-3-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide;(2R)-N-[4-[2-[4-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 158757032) has the molecular formula C186H212F3N41O18 and a molecular weight of 3367.00 g/mol. Its IUPAC name is (2S)-2-amino-N-[4-[2-(3-methyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]propanamide;3-hydroxy-N-[4-[2-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-3-methylbutanamide;(3S,6S)-6-(hydroxymethyl)-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide;1-methyl-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]cyclopropane-1-carboxamide;(2R)-N-[4-[2-(3-methyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide;(2R)-N-[4-[2-[4-morpholin-4-yl-3-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide;(2R)-N-[4-[2-[4-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide.
| Compound Name | (2S)-2-amino-N-[4-[2-(3-methyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]propanamide;3-hydroxy-N-[4-[2-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-3-methylbutanamide;(3S,6S)-6-(hydroxymethyl)-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide;1-methyl-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]cyclopropane-1-carboxamide;(2R)-N-[4-[2-(3-methyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide;(2R)-N-[4-[2-[4-morpholin-4-yl-3-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide;(2R)-N-[4-[2-[4-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide |
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| PubChem CID | 158757032 |
| Molecular Formula | C186H212F3N41O18 |
| Molecular Weight | 3367.00 g/mol |
| Exact Mass | 3364.69 |
| IUPAC Name | (2S)-2-amino-N-[4-[2-(3-methyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]propanamide;3-hydroxy-N-[4-[2-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-3-methylbutanamide;(3S,6S)-6-(hydroxymethyl)-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide;1-methyl-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]cyclopropane-1-carboxamide;(2R)-N-[4-[2-(3-methyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide;(2R)-N-[4-[2-[4-morpholin-4-yl-3-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide;(2R)-N-[4-[2-[4-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide |
| SMILES | CC1(C(=O)Nc2ccc(-c3ccnc(Nc4ccc(N5CCOCC5)cc4)n3)cc2)CC1.COc1cc(Nc2nccc(-c3ccc(NC(=O)CC(C)(C)O)cc3)n2)ccc1N1CCOCC1.Cc1cc(Nc2nccc(-c3ccc(NC(=O)[C@H](C)N)cc3)n2)ccc1N1CCOCC1.Cc1cc(Nc2nccc(-c3ccc(NC(=O)[C@H]4CCCN4)cc3)n2)ccc1N1CCOCC1.O=C(Nc1ccc(-c2ccnc(Nc3ccc(N4CCN(C(=O)[C@@H]5CCCO5)CC4)cc3)n2)cc1)[C@H]1CCCN1.O=C(Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)c(C(F)(F)F)c3)n2)cc1)[C@H]1CCCN1.O=C(Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1)[C@@H]1CN2CCC1C[C@H]2CO |
| InChI | InChI=1S/C30H35N7O3.C29H34N6O3.C26H27F3N6O2.C26H30N6O2.C26H31N5O4.C25H27N5O2.C24H28N6O2/c38-28(26-3-1-14-31-26)33-22-7-5-21(6-8-22)25-13-15-32-30(35-25)34-23-9-11-24(12-10-23)36-16-18-37(19-17-36)29(39)27-4-2-20-40-27;36-19-25-17-21-10-12-35(25)18-26(21)28(37)31-22-3-1-20(2-4-22)27-9-11-30-29(33-27)32-23-5-7-24(8-6-23)34-13-15-38-16-14-34;27-26(28,29)20-16-19(7-8-23(20)35-12-14-37-15-13-35)33-25-31-11-9-21(34-25)17-3-5-18(6-4-17)32-24(36)22-2-1-10-30-22;1-18-17-21(8-9-24(18)32-13-15-34-16-14-32)30-26-28-12-10-22(31-26)19-4-6-20(7-5-19)29-25(33)23-3-2-11-27-23;1-26(2,33)17-24(32)28-19-6-4-18(5-7-19)21-10-11-27-25(30-21)29-20-8-9-22(23(16-20)34-3)31-12-14-35-15-13-31;1-25(11-12-25)23(31)27-19-4-2-18(3-5-19)22-10-13-26-24(29-22)28-20-6-8-21(9-7-20)30-14-16-32-17-15-30;1-16-15-20(7-8-22(16)30-11-13-32-14-12-30)28-24-26-10-9-21(29-24)18-3-5-19(6-4-18)27-23(31)17(2)25/h5-13,15,26-27,31H,1-4,14,16-20H2,(H,33,38)(H,32,34,35);1-9,11,21,25-26,36H,10,12-19H2,(H,31,37)(H,30,32,33);3-9,11,16,22,30H,1-2,10,12-15H2,(H,32,36)(H,31,33,34);4-10,12,17,23,27H,2-3,11,13-16H2,1H3,(H,29,33)(H,28,30,31);4-11,16,33H,12-15,17H2,1-3H3,(H,28,32)(H,27,29,30);2-10,13H,11-12,14-17H2,1H3,(H,27,31)(H,26,28,29);3-10,15,17H,11-14,25H2,1-2H3,(H,27,31)(H,26,28,29)/t26-,27+;21?,25-,26+;22-;23-;;;17-/m1011..0/s1 |
| InChIKey | IOEVECLNEZMAKR-PSTMHFDYSA-N |
| XLogP | 26.54 |
| TPSA | 691.01 Ų |
| H-Bond Donors | 20 |
| H-Bond Acceptors | 51 |
| Rotatable Bonds | 46 |
| Heavy Atoms | 248 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3367.00 |
| LogP ≤ 5 | 26.54 |
| H-Bond Donors ≤ 5 | 20 |
| H-Bond Acceptors ≤ 10 | 51 |
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
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