C158H191FN38O18S — CID 157094147
6-[cyclohexyl(cyclopropylmethyl)amino]-N-[3-fluoro-4-(1-hydroxyethenyl)phenyl]pyrimidine-4-carboxamide;bis(6-[cyclopropylmethyl(propyl)amino]-N-[1-(2-oxopropyl)indazol-5-yl]pyrimidine-4-carboxamide);bis(6-[cyclopropylmethyl(propyl)amino]-N-[2-(2-oxopropyl)indazol-5-yl]pyrimidine-4-carboxamide);ethyl 2-[5-[[6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carbonyl]amino]indazol-2-yl]acetate;ethyl 3-[[4-[[6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylsulfonyl]propanoate (PubChem CID 157094147) has the molecular formula C158H191FN38O18S and a molecular weight of 2961.58 g/mol. Its IUPAC name is 6-[cyclohexyl(cyclopropylmethyl)amino]-N-[3-fluoro-4-(1-hydroxyethenyl)phenyl]pyrimidine-4-carboxamide;bis(6-[cyclopropylmethyl(propyl)amino]-N-[1-(2-oxopropyl)indazol-5-yl]pyrimidine-4-carboxamide);bis(6-[cyclopropylmethyl(propyl)amino]-N-[2-(2-oxopropyl)indazol-5-yl]pyrimidine-4-carboxamide);ethyl 2-[5-[[6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carbonyl]amino]indazol-2-yl]acetate;ethyl 3-[[4-[[6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylsulfonyl]propanoate.
| Compound Name | 6-[cyclohexyl(cyclopropylmethyl)amino]-N-[3-fluoro-4-(1-hydroxyethenyl)phenyl]pyrimidine-4-carboxamide;bis(6-[cyclopropylmethyl(propyl)amino]-N-[1-(2-oxopropyl)indazol-5-yl]pyrimidine-4-carboxamide);bis(6-[cyclopropylmethyl(propyl)amino]-N-[2-(2-oxopropyl)indazol-5-yl]pyrimidine-4-carboxamide);ethyl 2-[5-[[6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carbonyl]amino]indazol-2-yl]acetate;ethyl 3-[[4-[[6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylsulfonyl]propanoate |
|---|---|
| PubChem CID | 157094147 |
| Molecular Formula | C158H191FN38O18S |
| Molecular Weight | 2961.58 g/mol |
| Exact Mass | 2959.49 |
| IUPAC Name | 6-[cyclohexyl(cyclopropylmethyl)amino]-N-[3-fluoro-4-(1-hydroxyethenyl)phenyl]pyrimidine-4-carboxamide;bis(6-[cyclopropylmethyl(propyl)amino]-N-[1-(2-oxopropyl)indazol-5-yl]pyrimidine-4-carboxamide);bis(6-[cyclopropylmethyl(propyl)amino]-N-[2-(2-oxopropyl)indazol-5-yl]pyrimidine-4-carboxamide);ethyl 2-[5-[[6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carbonyl]amino]indazol-2-yl]acetate;ethyl 3-[[4-[[6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylsulfonyl]propanoate |
| SMILES | C=C(O)c1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)cc1F.CCCN(CC1CC1)c1cc(C(=O)Nc2ccc(CS(=O)(=O)CCC(=O)OCC)cc2)ncn1.CCCN(CC1CC1)c1cc(C(=O)Nc2ccc3c(cnn3CC(C)=O)c2)ncn1.CCCN(CC1CC1)c1cc(C(=O)Nc2ccc3c(cnn3CC(C)=O)c2)ncn1.CCCN(CC1CC1)c1cc(C(=O)Nc2ccc3nn(CC(=O)OCC)cc3c2)ncn1.CCCN(CC1CC1)c1cc(C(=O)Nc2ccc3nn(CC(C)=O)cc3c2)ncn1.CCCN(CC1CC1)c1cc(C(=O)Nc2ccc3nn(CC(C)=O)cc3c2)ncn1 |
| InChI | InChI=1S/C24H32N4O5S.C23H27FN4O2.C23H28N6O3.4C22H26N6O2/c1-3-12-28(15-18-5-6-18)22-14-21(25-17-26-22)24(30)27-20-9-7-19(8-10-20)16-34(31,32)13-11-23(29)33-4-2;1-15(29)19-10-9-17(11-20(19)24)27-23(30)21-12-22(26-14-25-21)28(13-16-7-8-16)18-5-3-2-4-6-18;1-3-9-28(12-16-5-6-16)21-11-20(24-15-25-21)23(31)26-18-7-8-19-17(10-18)13-29(27-19)14-22(30)32-4-2;2*1-3-8-27(13-16-4-5-16)21-10-19(23-14-24-21)22(30)26-18-6-7-20-17(9-18)11-25-28(20)12-15(2)29;2*1-3-8-27(12-16-4-5-16)21-10-20(23-14-24-21)22(30)25-18-6-7-19-17(9-18)13-28(26-19)11-15(2)29/h7-10,14,17-18H,3-6,11-13,15-16H2,1-2H3,(H,27,30);9-12,14,16,18,29H,1-8,13H2,(H,27,30);7-8,10-11,13,15-16H,3-6,9,12,14H2,1-2H3,(H,26,31);2*6-7,9-11,14,16H,3-5,8,12-13H2,1-2H3,(H,26,30);2*6-7,9-10,13-14,16H,3-5,8,11-12H2,1-2H3,(H,25,30) |
| InChIKey | AEZYJENNIANOGT-UHFFFAOYSA-N |
| XLogP | 24.61 |
| TPSA | 671.19 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 49 |
| Rotatable Bonds | 66 |
| Heavy Atoms | 216 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2961.58 |
| LogP ≤ 5 | 24.61 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 49 |
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'} |
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