C106H129N37O15S4 — CID 158685484
2-[4-(3-carbamoylpiperidin-1-yl)anilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide;4-(cyclobutylamino)-2-(4-methylsulfonylanilino)pyrimidine-5-carboxamide;4-(cyclopropylamino)-2-[4-(4-ethylsulfonylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide;4-(cyclopropylamino)-2-(1H-indazol-6-ylamino)pyrimidine-5-carboxamide;4-(cyclopropylamino)-2-(4-methylsulfonylanilino)pyrimidine-5-carboxamide;4-(cyclopropylamino)-2-[4-(1-methylsulfonylpiperidin-4-yl)anilino]pyrimidine-5-carboxamide (PubChem CID 158685484) has the molecular formula C106H129N37O15S4 and a molecular weight of 2289.71 g/mol. Its IUPAC name is 2-[4-(3-carbamoylpiperidin-1-yl)anilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide;4-(cyclobutylamino)-2-(4-methylsulfonylanilino)pyrimidine-5-carboxamide;4-(cyclopropylamino)-2-[4-(4-ethylsulfonylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide;4-(cyclopropylamino)-2-(1H-indazol-6-ylamino)pyrimidine-5-carboxamide;4-(cyclopropylamino)-2-(4-methylsulfonylanilino)pyrimidine-5-carboxamide;4-(cyclopropylamino)-2-[4-(1-methylsulfonylpiperidin-4-yl)anilino]pyrimidine-5-carboxamide.
| Compound Name | 2-[4-(3-carbamoylpiperidin-1-yl)anilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide;4-(cyclobutylamino)-2-(4-methylsulfonylanilino)pyrimidine-5-carboxamide;4-(cyclopropylamino)-2-[4-(4-ethylsulfonylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide;4-(cyclopropylamino)-2-(1H-indazol-6-ylamino)pyrimidine-5-carboxamide;4-(cyclopropylamino)-2-(4-methylsulfonylanilino)pyrimidine-5-carboxamide;4-(cyclopropylamino)-2-[4-(1-methylsulfonylpiperidin-4-yl)anilino]pyrimidine-5-carboxamide |
|---|---|
| PubChem CID | 158685484 |
| Molecular Formula | C106H129N37O15S4 |
| Molecular Weight | 2289.71 g/mol |
| Exact Mass | 2287.94 |
| IUPAC Name | 2-[4-(3-carbamoylpiperidin-1-yl)anilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide;4-(cyclobutylamino)-2-(4-methylsulfonylanilino)pyrimidine-5-carboxamide;4-(cyclopropylamino)-2-[4-(4-ethylsulfonylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide;4-(cyclopropylamino)-2-(1H-indazol-6-ylamino)pyrimidine-5-carboxamide;4-(cyclopropylamino)-2-(4-methylsulfonylanilino)pyrimidine-5-carboxamide;4-(cyclopropylamino)-2-[4-(1-methylsulfonylpiperidin-4-yl)anilino]pyrimidine-5-carboxamide |
| SMILES | CCS(=O)(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2)CC1.CS(=O)(=O)N1CCC(c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2)CC1.CS(=O)(=O)c1ccc(Nc2ncc(C(N)=O)c(NC3CC3)n2)cc1.CS(=O)(=O)c1ccc(Nc2ncc(C(N)=O)c(NC3CCC3)n2)cc1.NC(=O)c1cnc(Nc2ccc(N3CCCC(C(N)=O)C3)cc2)nc1NC1CC1.NC(=O)c1cnc(Nc2ccc3cn[nH]c3c2)nc1NC1CC1 |
| InChI | InChI=1S/C20H27N7O3S.C20H25N7O2.C20H26N6O3S.C16H19N5O3S.C15H15N7O.C15H17N5O3S/c1-2-31(29,30)27-11-9-26(10-12-27)16-7-5-15(6-8-16)24-20-22-13-17(18(21)28)19(25-20)23-14-3-4-14;21-17(28)12-2-1-9-27(11-12)15-7-5-14(6-8-15)25-20-23-10-16(18(22)29)19(26-20)24-13-3-4-13;1-30(28,29)26-10-8-14(9-11-26)13-2-4-16(5-3-13)24-20-22-12-17(18(21)27)19(25-20)23-15-6-7-15;1-25(23,24)12-7-5-11(6-8-12)20-16-18-9-13(14(17)22)15(21-16)19-10-3-2-4-10;16-13(23)11-7-17-15(21-14(11)19-9-3-4-9)20-10-2-1-8-6-18-22-12(8)5-10;1-24(22,23)11-6-4-10(5-7-11)19-15-17-8-12(13(16)21)14(20-15)18-9-2-3-9/h5-8,13-14H,2-4,9-12H2,1H3,(H2,21,28)(H2,22,23,24,25);5-8,10,12-13H,1-4,9,11H2,(H2,21,28)(H2,22,29)(H2,23,24,25,26);2-5,12,14-15H,6-11H2,1H3,(H2,21,27)(H2,22,23,24,25);5-10H,2-4H2,1H3,(H2,17,22)(H2,18,19,20,21);1-2,5-7,9H,3-4H2,(H2,16,23)(H,18,22)(H2,17,19,20,21);4-9H,2-3H2,1H3,(H2,16,21)(H2,17,18,19,20) |
| InChIKey | IFRIFVGFBOTEMZ-UHFFFAOYSA-N |
| XLogP | 9.75 |
| TPSA | 778.87 Ų |
| H-Bond Donors | 20 |
| H-Bond Acceptors | 42 |
| Rotatable Bonds | 39 |
| Heavy Atoms | 162 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2289.71 |
| LogP ≤ 5 | 9.75 |
| H-Bond Donors ≤ 5 | 20 |
| H-Bond Acceptors ≤ 10 | 42 |
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
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