C111H146N22O13S3 — CID 159627229
6-[cyclohexyl(cyclopropylmethyl)amino]-N-(2-methyl-4-methylsulfonylphenyl)pyrimidine-4-carboxamide;6-[cyclohexyl(methyl)amino]-N-[4-(3-hydroxypentylsulfonyl)phenyl]pyrimidine-4-carboxamide;6-[cyclohexyl(methyl)amino]-N-[4-(3-methoxypropylsulfonyl)phenyl]pyrimidine-4-carboxamide;6-[cyclohexyl(methyl)amino]-N-(2-methylidene-1,3-dihydroindol-5-yl)pyrimidine-4-carboxamide;6-[cyclohexyl(methyl)amino]-N-(6-methyl-1H-indol-5-yl)pyrimidine-4-carboxamide;methane (PubChem CID 159627229) has the molecular formula C111H146N22O13S3 and a molecular weight of 2092.73 g/mol. Its IUPAC name is 6-[cyclohexyl(cyclopropylmethyl)amino]-N-(2-methyl-4-methylsulfonylphenyl)pyrimidine-4-carboxamide;6-[cyclohexyl(methyl)amino]-N-[4-(3-hydroxypentylsulfonyl)phenyl]pyrimidine-4-carboxamide;6-[cyclohexyl(methyl)amino]-N-[4-(3-methoxypropylsulfonyl)phenyl]pyrimidine-4-carboxamide;6-[cyclohexyl(methyl)amino]-N-(2-methylidene-1,3-dihydroindol-5-yl)pyrimidine-4-carboxamide;6-[cyclohexyl(methyl)amino]-N-(6-methyl-1H-indol-5-yl)pyrimidine-4-carboxamide;methane.
| Compound Name | 6-[cyclohexyl(cyclopropylmethyl)amino]-N-(2-methyl-4-methylsulfonylphenyl)pyrimidine-4-carboxamide;6-[cyclohexyl(methyl)amino]-N-[4-(3-hydroxypentylsulfonyl)phenyl]pyrimidine-4-carboxamide;6-[cyclohexyl(methyl)amino]-N-[4-(3-methoxypropylsulfonyl)phenyl]pyrimidine-4-carboxamide;6-[cyclohexyl(methyl)amino]-N-(2-methylidene-1,3-dihydroindol-5-yl)pyrimidine-4-carboxamide;6-[cyclohexyl(methyl)amino]-N-(6-methyl-1H-indol-5-yl)pyrimidine-4-carboxamide;methane |
|---|---|
| PubChem CID | 159627229 |
| Molecular Formula | C111H146N22O13S3 |
| Molecular Weight | 2092.73 g/mol |
| Exact Mass | 2091.06 |
| IUPAC Name | 6-[cyclohexyl(cyclopropylmethyl)amino]-N-(2-methyl-4-methylsulfonylphenyl)pyrimidine-4-carboxamide;6-[cyclohexyl(methyl)amino]-N-[4-(3-hydroxypentylsulfonyl)phenyl]pyrimidine-4-carboxamide;6-[cyclohexyl(methyl)amino]-N-[4-(3-methoxypropylsulfonyl)phenyl]pyrimidine-4-carboxamide;6-[cyclohexyl(methyl)amino]-N-(2-methylidene-1,3-dihydroindol-5-yl)pyrimidine-4-carboxamide;6-[cyclohexyl(methyl)amino]-N-(6-methyl-1H-indol-5-yl)pyrimidine-4-carboxamide;methane |
| SMILES | C.C=C1Cc2cc(NC(=O)c3cc(N(C)C4CCCCC4)ncn3)ccc2N1.CCC(O)CCS(=O)(=O)c1ccc(NC(=O)c2cc(N(C)C3CCCCC3)ncn2)cc1.COCCCS(=O)(=O)c1ccc(NC(=O)c2cc(N(C)C3CCCCC3)ncn2)cc1.Cc1cc(S(C)(=O)=O)ccc1NC(=O)c1cc(N(CC2CC2)C2CCCCC2)ncn1.Cc1cc2[nH]ccc2cc1NC(=O)c1cc(N(C)C2CCCCC2)ncn1 |
| InChI | InChI=1S/C23H32N4O4S.C23H30N4O3S.C22H30N4O4S.2C21H25N5O.CH4/c1-3-19(28)13-14-32(30,31)20-11-9-17(10-12-20)26-23(29)21-15-22(25-16-24-21)27(2)18-7-5-4-6-8-18;1-16-12-19(31(2,29)30)10-11-20(16)26-23(28)21-13-22(25-15-24-21)27(14-17-8-9-17)18-6-4-3-5-7-18;1-26(18-7-4-3-5-8-18)21-15-20(23-16-24-21)22(27)25-17-9-11-19(12-10-17)31(28,29)14-6-13-30-2;1-14-10-15-11-16(8-9-18(15)24-14)25-21(27)19-12-20(23-13-22-19)26(2)17-6-4-3-5-7-17;1-14-10-18-15(8-9-22-18)11-17(14)25-21(27)19-12-20(24-13-23-19)26(2)16-6-4-3-5-7-16;/h9-12,15-16,18-19,28H,3-8,13-14H2,1-2H3,(H,26,29);10-13,15,17-18H,3-9,14H2,1-2H3,(H,26,28);9-12,15-16,18H,3-8,13-14H2,1-2H3,(H,25,27);8-9,11-13,17,24H,1,3-7,10H2,2H3,(H,25,27);8-13,16,22H,3-7H2,1-2H3,(H,25,27);1H4 |
| InChIKey | MOQQXMVNJYRMFA-UHFFFAOYSA-N |
| XLogP | 19.63 |
| TPSA | 450.30 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 29 |
| Rotatable Bonds | 33 |
| Heavy Atoms | 149 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2092.73 |
| LogP ≤ 5 | 19.63 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 29 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|