C126H164N48O4 — CID 158325103
(2S)-2-N-[6-(2-aminobenzimidazol-1-yl)pyrimidin-4-yl]-3-methylbutane-1,2-diamine;(2S)-2-N-[6-(2-amino-5,6-dimethylbenzimidazol-1-yl)pyrimidin-4-yl]-3-methylbutane-1,2-diamine;tert-butyl N-[(2S)-2-[[6-(2-aminobenzimidazol-1-yl)pyrimidin-4-yl]amino]-3-methylbutyl]carbamate;tert-butyl 3-[[6-(2-aminobenzimidazol-1-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate;5,6-dimethyl-1-[6-(piperidin-3-ylamino)pyrimidin-4-yl]benzimidazol-2-amine;1-[6-[methyl(2-methylpropyl)amino]pyrimidin-4-yl]benzimidazol-2-amine;1-[6-(piperidin-3-ylamino)pyrimidin-4-yl]benzimidazol-2-amine (PubChem CID 158325103) has the molecular formula C126H164N48O4 and a molecular weight of 2415.03 g/mol. Its IUPAC name is (2S)-2-N-[6-(2-aminobenzimidazol-1-yl)pyrimidin-4-yl]-3-methylbutane-1,2-diamine;(2S)-2-N-[6-(2-amino-5,6-dimethylbenzimidazol-1-yl)pyrimidin-4-yl]-3-methylbutane-1,2-diamine;tert-butyl N-[(2S)-2-[[6-(2-aminobenzimidazol-1-yl)pyrimidin-4-yl]amino]-3-methylbutyl]carbamate;tert-butyl 3-[[6-(2-aminobenzimidazol-1-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate;5,6-dimethyl-1-[6-(piperidin-3-ylamino)pyrimidin-4-yl]benzimidazol-2-amine;1-[6-[methyl(2-methylpropyl)amino]pyrimidin-4-yl]benzimidazol-2-amine;1-[6-(piperidin-3-ylamino)pyrimidin-4-yl]benzimidazol-2-amine.
| Compound Name | (2S)-2-N-[6-(2-aminobenzimidazol-1-yl)pyrimidin-4-yl]-3-methylbutane-1,2-diamine;(2S)-2-N-[6-(2-amino-5,6-dimethylbenzimidazol-1-yl)pyrimidin-4-yl]-3-methylbutane-1,2-diamine;tert-butyl N-[(2S)-2-[[6-(2-aminobenzimidazol-1-yl)pyrimidin-4-yl]amino]-3-methylbutyl]carbamate;tert-butyl 3-[[6-(2-aminobenzimidazol-1-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate;5,6-dimethyl-1-[6-(piperidin-3-ylamino)pyrimidin-4-yl]benzimidazol-2-amine;1-[6-[methyl(2-methylpropyl)amino]pyrimidin-4-yl]benzimidazol-2-amine;1-[6-(piperidin-3-ylamino)pyrimidin-4-yl]benzimidazol-2-amine |
|---|---|
| PubChem CID | 158325103 |
| Molecular Formula | C126H164N48O4 |
| Molecular Weight | 2415.03 g/mol |
| Exact Mass | 2413.41 |
| IUPAC Name | (2S)-2-N-[6-(2-aminobenzimidazol-1-yl)pyrimidin-4-yl]-3-methylbutane-1,2-diamine;(2S)-2-N-[6-(2-amino-5,6-dimethylbenzimidazol-1-yl)pyrimidin-4-yl]-3-methylbutane-1,2-diamine;tert-butyl N-[(2S)-2-[[6-(2-aminobenzimidazol-1-yl)pyrimidin-4-yl]amino]-3-methylbutyl]carbamate;tert-butyl 3-[[6-(2-aminobenzimidazol-1-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate;5,6-dimethyl-1-[6-(piperidin-3-ylamino)pyrimidin-4-yl]benzimidazol-2-amine;1-[6-[methyl(2-methylpropyl)amino]pyrimidin-4-yl]benzimidazol-2-amine;1-[6-(piperidin-3-ylamino)pyrimidin-4-yl]benzimidazol-2-amine |
| SMILES | CC(C)(C)OC(=O)N1CCCC(Nc2cc(-n3c(N)nc4ccccc43)ncn2)C1.CC(C)CN(C)c1cc(-n2c(N)nc3ccccc32)ncn1.CC(C)[C@@H](CN)Nc1cc(-n2c(N)nc3ccccc32)ncn1.CC(C)[C@@H](CNC(=O)OC(C)(C)C)Nc1cc(-n2c(N)nc3ccccc32)ncn1.Cc1cc2nc(N)n(-c3cc(NC4CCCNC4)ncn3)c2cc1C.Cc1cc2nc(N)n(-c3cc(N[C@H](CN)C(C)C)ncn3)c2cc1C.Nc1nc2ccccc2n1-c1cc(NC2CCCNC2)ncn1 |
| InChI | InChI=1S/C21H27N7O2.C21H29N7O2.C18H23N7.C18H25N7.C16H19N7.C16H21N7.C16H20N6/c1-21(2,3)30-20(29)27-10-6-7-14(12-27)25-17-11-18(24-13-23-17)28-16-9-5-4-8-15(16)26-19(28)22;1-13(2)15(11-23-20(29)30-21(3,4)5)26-17-10-18(25-12-24-17)28-16-9-7-6-8-14(16)27-19(28)22;1-11-6-14-15(7-12(11)2)25(18(19)24-14)17-8-16(21-10-22-17)23-13-4-3-5-20-9-13;1-10(2)14(8-19)23-16-7-17(22-9-21-16)25-15-6-12(4)11(3)5-13(15)24-18(25)20;17-16-22-12-5-1-2-6-13(12)23(16)15-8-14(19-10-20-15)21-11-4-3-7-18-9-11;1-10(2)12(8-17)21-14-7-15(20-9-19-14)23-13-6-4-3-5-11(13)22-16(23)18;1-11(2)9-21(3)14-8-15(19-10-18-14)22-13-7-5-4-6-12(13)20-16(22)17/h4-5,8-9,11,13-14H,6-7,10,12H2,1-3H3,(H2,22,26)(H,23,24,25);6-10,12-13,15H,11H2,1-5H3,(H2,22,27)(H,23,29)(H,24,25,26);6-8,10,13,20H,3-5,9H2,1-2H3,(H2,19,24)(H,21,22,23);5-7,9-10,14H,8,19H2,1-4H3,(H2,20,24)(H,21,22,23);1-2,5-6,8,10-11,18H,3-4,7,9H2,(H2,17,22)(H,19,20,21);3-7,9-10,12H,8,17H2,1-2H3,(H2,18,22)(H,19,20,21);4-8,10-11H,9H2,1-3H3,(H2,17,20)/t;15-;;14-;;12-;/m.1.1.1./s1 |
| InChIKey | GPHSAWWPCOLJMD-XFEZOFEQSA-N |
| XLogP | 17.00 |
| TPSA | 706.73 Ų |
| H-Bond Donors | 18 |
| H-Bond Acceptors | 50 |
| Rotatable Bonds | 29 |
| Heavy Atoms | 178 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2415.03 |
| LogP ≤ 5 | 17.00 |
| H-Bond Donors ≤ 5 | 18 |
| H-Bond Acceptors ≤ 10 | 50 |