C137H141N29O12S2 — CID 161198444
2-[4-(2-aminopyrimidin-5-yl)phenyl]-2-methyl-N-[5-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]butanamide;1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-N-(4-cyanophenyl)cyclobutane-1-carboxamide;1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-N-(4-methylsulfonylphenyl)cyclobutane-1-carboxamide;2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-2,3-dimethyl-N-pyridin-4-ylbutanamide;2-[4-[6-(2-hydroxyethylamino)-3-pyridinyl]phenyl]-2,3-dimethyl-N-pyridin-4-ylbutanamide;methyl 5-[[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutanecarbonyl]amino]-2-hydroxybenzoate (PubChem CID 161198444) has the molecular formula C137H141N29O12S2 and a molecular weight of 2449.96 g/mol. Its IUPAC name is 2-[4-(2-aminopyrimidin-5-yl)phenyl]-2-methyl-N-[5-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]butanamide;1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-N-(4-cyanophenyl)cyclobutane-1-carboxamide;1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-N-(4-methylsulfonylphenyl)cyclobutane-1-carboxamide;2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-2,3-dimethyl-N-pyridin-4-ylbutanamide;2-[4-[6-(2-hydroxyethylamino)-3-pyridinyl]phenyl]-2,3-dimethyl-N-pyridin-4-ylbutanamide;methyl 5-[[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutanecarbonyl]amino]-2-hydroxybenzoate.
| Compound Name | 2-[4-(2-aminopyrimidin-5-yl)phenyl]-2-methyl-N-[5-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]butanamide;1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-N-(4-cyanophenyl)cyclobutane-1-carboxamide;1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-N-(4-methylsulfonylphenyl)cyclobutane-1-carboxamide;2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-2,3-dimethyl-N-pyridin-4-ylbutanamide;2-[4-[6-(2-hydroxyethylamino)-3-pyridinyl]phenyl]-2,3-dimethyl-N-pyridin-4-ylbutanamide;methyl 5-[[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutanecarbonyl]amino]-2-hydroxybenzoate |
|---|---|
| PubChem CID | 161198444 |
| Molecular Formula | C137H141N29O12S2 |
| Molecular Weight | 2449.96 g/mol |
| Exact Mass | 2448.08 |
| IUPAC Name | 2-[4-(2-aminopyrimidin-5-yl)phenyl]-2-methyl-N-[5-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]butanamide;1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-N-(4-cyanophenyl)cyclobutane-1-carboxamide;1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-N-(4-methylsulfonylphenyl)cyclobutane-1-carboxamide;2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-2,3-dimethyl-N-pyridin-4-ylbutanamide;2-[4-[6-(2-hydroxyethylamino)-3-pyridinyl]phenyl]-2,3-dimethyl-N-pyridin-4-ylbutanamide;methyl 5-[[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutanecarbonyl]amino]-2-hydroxybenzoate |
| SMILES | CC(C)C(C)(C(=O)Nc1ccncc1)c1ccc(-c2ccc(N(C)C)nc2)cc1.CC(C)C(C)(C(=O)Nc1ccncc1)c1ccc(-c2ccc(NCCO)nc2)cc1.CCC(C)(C(=O)Nc1ccc(-c2csc(C)n2)cn1)c1ccc(-c2cnc(N)nc2)cc1.COC(=O)c1cc(NC(=O)C2(c3ccc(-c4cnc(N)nc4)cc3)CCC2)ccc1O.CS(=O)(=O)c1ccc(NC(=O)C2(c3ccc(-c4cnc(N)nc4)nc3)CCC2)cc1.N#Cc1ccc(NC(=O)C2(c3ccc(-c4cnc(N)nc4)nc3)CCC2)cc1 |
| InChI | InChI=1S/C24H24N6OS.C24H28N4O2.C24H28N4O.C23H22N4O4.C21H18N6O.C21H21N5O3S/c1-4-24(3,19-8-5-16(6-9-19)18-12-27-23(25)28-13-18)22(31)30-21-10-7-17(11-26-21)20-14-32-15(2)29-20;1-17(2)24(3,23(30)28-21-10-12-25-13-11-21)20-7-4-18(5-8-20)19-6-9-22(27-16-19)26-14-15-29;1-17(2)24(3,23(29)27-21-12-14-25-15-13-21)20-9-6-18(7-10-20)19-8-11-22(26-16-19)28(4)5;1-31-20(29)18-11-17(7-8-19(18)28)27-21(30)23(9-2-10-23)16-5-3-14(4-6-16)15-12-25-22(24)26-13-15;22-10-14-2-5-17(6-3-14)27-19(28)21(8-1-9-21)16-4-7-18(24-13-16)15-11-25-20(23)26-12-15;1-30(28,29)17-6-4-16(5-7-17)26-19(27)21(9-2-10-21)15-3-8-18(23-13-15)14-11-24-20(22)25-12-14/h5-14H,4H2,1-3H3,(H2,25,27,28)(H,26,30,31);4-13,16-17,29H,14-15H2,1-3H3,(H,26,27)(H,25,28,30);6-17H,1-5H3,(H,25,27,29);3-8,11-13,28H,2,9-10H2,1H3,(H,27,30)(H2,24,25,26);2-7,11-13H,1,8-9H2,(H,27,28)(H2,23,25,26);3-8,11-13H,2,9-10H2,1H3,(H,26,27)(H2,22,24,25) |
| InChIKey | UUQXLZHDUCGVFK-UHFFFAOYSA-N |
| XLogP | 22.64 |
| TPSA | 624.88 Ų |
| H-Bond Donors | 13 |
| H-Bond Acceptors | 36 |
| Rotatable Bonds | 34 |
| Heavy Atoms | 180 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2449.96 |
| LogP ≤ 5 | 22.64 |
| H-Bond Donors ≤ 5 | 13 |
| H-Bond Acceptors ≤ 10 | 36 |
| Structural Alerts | {'alert_name': 'hydroquinone', 'substructure': 'N/A'} |
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