C161H194FN29O23S2 — CID 159866549
4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-2-fluorobenzoic acid;1-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-2-(1H-indazol-5-yl)ethanone;2-[5-[2-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-2-oxoethyl]indazol-2-yl]acetic acid;4-[4-[2-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-2-oxoethyl]phenyl]sulfonylbutanoic acid;ethyl 2-[5-[2-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-2-oxoethyl]indazol-2-yl]acetate;ethyl 3-[[4-[2-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-2-oxoethyl]phenyl]methylsulfonyl]propanoate;methyl 3-[5-[2-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-2-oxoethyl]-2H-indazol-3-yl]propanoate (PubChem CID 159866549) has the molecular formula C161H194FN29O23S2 and a molecular weight of 2986.63 g/mol. Its IUPAC name is 4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-2-fluorobenzoic acid;1-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-2-(1H-indazol-5-yl)ethanone;2-[5-[2-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-2-oxoethyl]indazol-2-yl]acetic acid;4-[4-[2-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-2-oxoethyl]phenyl]sulfonylbutanoic acid;ethyl 2-[5-[2-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-2-oxoethyl]indazol-2-yl]acetate;ethyl 3-[[4-[2-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-2-oxoethyl]phenyl]methylsulfonyl]propanoate;methyl 3-[5-[2-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-2-oxoethyl]-2H-indazol-3-yl]propanoate.
| Compound Name | 4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-2-fluorobenzoic acid;1-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-2-(1H-indazol-5-yl)ethanone;2-[5-[2-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-2-oxoethyl]indazol-2-yl]acetic acid;4-[4-[2-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-2-oxoethyl]phenyl]sulfonylbutanoic acid;ethyl 2-[5-[2-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-2-oxoethyl]indazol-2-yl]acetate;ethyl 3-[[4-[2-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-2-oxoethyl]phenyl]methylsulfonyl]propanoate;methyl 3-[5-[2-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-2-oxoethyl]-2H-indazol-3-yl]propanoate |
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| PubChem CID | 159866549 |
| Molecular Formula | C161H194FN29O23S2 |
| Molecular Weight | 2986.63 g/mol |
| Exact Mass | 2984.43 |
| IUPAC Name | 4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-2-fluorobenzoic acid;1-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-2-(1H-indazol-5-yl)ethanone;2-[5-[2-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-2-oxoethyl]indazol-2-yl]acetic acid;4-[4-[2-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-2-oxoethyl]phenyl]sulfonylbutanoic acid;ethyl 2-[5-[2-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-2-oxoethyl]indazol-2-yl]acetate;ethyl 3-[[4-[2-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-2-oxoethyl]phenyl]methylsulfonyl]propanoate;methyl 3-[5-[2-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-2-oxoethyl]-2H-indazol-3-yl]propanoate |
| SMILES | CCCN(CC1CC1)c1cc(C(=O)Cc2ccc(CS(=O)(=O)CCC(=O)OCC)cc2)ncn1.CCCN(CC1CC1)c1cc(C(=O)Cc2ccc(S(=O)(=O)CCCC(=O)O)cc2)ncn1.CCCN(CC1CC1)c1cc(C(=O)Cc2ccc3[nH]ncc3c2)ncn1.CCCN(CC1CC1)c1cc(C(=O)Cc2ccc3n[nH]c(CCC(=O)OC)c3c2)ncn1.CCCN(CC1CC1)c1cc(C(=O)Cc2ccc3nn(CC(=O)O)cc3c2)ncn1.CCCN(CC1CC1)c1cc(C(=O)Cc2ccc3nn(CC(=O)OCC)cc3c2)ncn1.O=C(Cc1ccc(C(=O)O)c(F)c1)c1cc(N(CC2CC2)C2CCCCC2)ncn1 |
| InChI | InChI=1S/C25H33N3O5S.2C24H29N5O3.C23H26FN3O3.C23H29N3O5S.C22H25N5O3.C20H23N5O/c1-3-12-28(16-20-7-8-20)24-15-22(26-18-27-24)23(29)14-19-5-9-21(10-6-19)17-34(31,32)13-11-25(30)33-4-2;1-3-10-29(14-16-4-5-16)23-13-21(25-15-26-23)22(30)12-17-6-7-19-18(11-17)20(28-27-19)8-9-24(31)32-2;1-3-9-28(13-17-5-6-17)23-12-21(25-16-26-23)22(30)11-18-7-8-20-19(10-18)14-29(27-20)15-24(31)32-4-2;24-19-10-16(8-9-18(19)23(29)30)11-21(28)20-12-22(26-14-25-20)27(13-15-6-7-15)17-4-2-1-3-5-17;1-2-11-26(15-18-5-6-18)22-14-20(24-16-25-22)21(27)13-17-7-9-19(10-8-17)32(30,31)12-3-4-23(28)29;1-2-7-26(11-15-3-4-15)21-10-19(23-14-24-21)20(28)9-16-5-6-18-17(8-16)12-27(25-18)13-22(29)30;1-2-7-25(12-14-3-4-14)20-10-18(21-13-22-20)19(26)9-15-5-6-17-16(8-15)11-23-24-17/h5-6,9-10,15,18,20H,3-4,7-8,11-14,16-17H2,1-2H3;6-7,11,13,15-16H,3-5,8-10,12,14H2,1-2H3,(H,27,28);7-8,10,12,14,16-17H,3-6,9,11,13,15H2,1-2H3;8-10,12,14-15,17H,1-7,11,13H2,(H,29,30);7-10,14,16,18H,2-6,11-13,15H2,1H3,(H,28,29);5-6,8,10,12,14-15H,2-4,7,9,11,13H2,1H3,(H,29,30);5-6,8,10-11,13-14H,2-4,7,9,12H2,1H3,(H,23,24) |
| InChIKey | NRULICBTTNLKOF-UHFFFAOYSA-N |
| XLogP | 24.17 |
| TPSA | 674.71 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 47 |
| Rotatable Bonds | 75 |
| Heavy Atoms | 216 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2986.63 |
| LogP ≤ 5 | 24.17 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 47 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'} |
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