C140H170F2N40O18S5 — CID 159104018
2-N-[2-(1,3-difluoropropan-2-yloxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-6-N-(2-methylsulfonylphenyl)-7H-purine-2,6-diamine;2-N-(2-ethoxy-4-morpholin-4-ylphenyl)-6-N-(2-methylsulfonylphenyl)-7H-purine-2,6-diamine;2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-6-N-(2-methylsulfonylphenyl)-7H-purine-2,6-diamine;[3-methoxy-4-[[6-(2-methylsulfonylanilino)-7H-purin-2-yl]amino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone;1-[4-[[6-(2-methylsulfonylanilino)-7H-purin-2-yl]amino]-3-propan-2-yloxyphenyl]piperidin-4-ol (PubChem CID 159104018) has the molecular formula C140H170F2N40O18S5 and a molecular weight of 2899.49 g/mol. Its IUPAC name is 2-N-[2-(1,3-difluoropropan-2-yloxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-6-N-(2-methylsulfonylphenyl)-7H-purine-2,6-diamine;2-N-(2-ethoxy-4-morpholin-4-ylphenyl)-6-N-(2-methylsulfonylphenyl)-7H-purine-2,6-diamine;2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-6-N-(2-methylsulfonylphenyl)-7H-purine-2,6-diamine;[3-methoxy-4-[[6-(2-methylsulfonylanilino)-7H-purin-2-yl]amino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone;1-[4-[[6-(2-methylsulfonylanilino)-7H-purin-2-yl]amino]-3-propan-2-yloxyphenyl]piperidin-4-ol.
| Compound Name | 2-N-[2-(1,3-difluoropropan-2-yloxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-6-N-(2-methylsulfonylphenyl)-7H-purine-2,6-diamine;2-N-(2-ethoxy-4-morpholin-4-ylphenyl)-6-N-(2-methylsulfonylphenyl)-7H-purine-2,6-diamine;2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-6-N-(2-methylsulfonylphenyl)-7H-purine-2,6-diamine;[3-methoxy-4-[[6-(2-methylsulfonylanilino)-7H-purin-2-yl]amino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone;1-[4-[[6-(2-methylsulfonylanilino)-7H-purin-2-yl]amino]-3-propan-2-yloxyphenyl]piperidin-4-ol |
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| PubChem CID | 159104018 |
| Molecular Formula | C140H170F2N40O18S5 |
| Molecular Weight | 2899.49 g/mol |
| Exact Mass | 2897.22 |
| IUPAC Name | 2-N-[2-(1,3-difluoropropan-2-yloxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-6-N-(2-methylsulfonylphenyl)-7H-purine-2,6-diamine;2-N-(2-ethoxy-4-morpholin-4-ylphenyl)-6-N-(2-methylsulfonylphenyl)-7H-purine-2,6-diamine;2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-6-N-(2-methylsulfonylphenyl)-7H-purine-2,6-diamine;[3-methoxy-4-[[6-(2-methylsulfonylanilino)-7H-purin-2-yl]amino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone;1-[4-[[6-(2-methylsulfonylanilino)-7H-purin-2-yl]amino]-3-propan-2-yloxyphenyl]piperidin-4-ol |
| SMILES | CC(C)Oc1cc(N2CCC(O)CC2)ccc1Nc1nc(Nc2ccccc2S(C)(=O)=O)c2[nH]cnc2n1.CCOc1cc(N2CCOCC2)ccc1Nc1nc(Nc2ccccc2S(C)(=O)=O)c2[nH]cnc2n1.CN1CCN(C2CCN(c3ccc(Nc4nc(Nc5ccccc5S(C)(=O)=O)c5[nH]cnc5n4)c(OC(CF)CF)c3)CC2)CC1.COc1cc(C(=O)N2CCC(N3CCCCC3)CC2)ccc1Nc1nc(Nc2ccccc2S(C)(=O)=O)c2[nH]cnc2n1.COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1nc(Nc2ccccc2S(C)(=O)=O)c2[nH]cnc2n1 |
| InChI | InChI=1S/C31H39F2N9O3S.C30H36N8O4S.C29H37N9O3S.C26H31N7O4S.C24H27N7O4S/c1-40-13-15-42(16-14-40)21-9-11-41(12-10-21)22-7-8-24(26(17-22)45-23(18-32)19-33)37-31-38-29-28(34-20-35-29)30(39-31)36-25-5-3-4-6-27(25)46(2,43)44;1-42-24-18-20(29(39)38-16-12-21(13-17-38)37-14-6-3-7-15-37)10-11-22(24)34-30-35-27-26(31-19-32-27)28(36-30)33-23-8-4-5-9-25(23)43(2,40)41;1-36-14-16-38(17-15-36)20-10-12-37(13-11-20)21-8-9-22(24(18-21)41-2)33-29-34-27-26(30-19-31-27)28(35-29)32-23-6-4-5-7-25(23)42(3,39)40;1-16(2)37-21-14-17(33-12-10-18(34)11-13-33)8-9-19(21)30-26-31-24-23(27-15-28-24)25(32-26)29-20-6-4-5-7-22(20)38(3,35)36;1-3-35-19-14-16(31-10-12-34-13-11-31)8-9-17(19)28-24-29-22-21(25-15-26-22)23(30-24)27-18-6-4-5-7-20(18)36(2,32)33/h3-8,17,20-21,23H,9-16,18-19H2,1-2H3,(H3,34,35,36,37,38,39);4-5,8-11,18-19,21H,3,6-7,12-17H2,1-2H3,(H3,31,32,33,34,35,36);4-9,18-20H,10-17H2,1-3H3,(H3,30,31,32,33,34,35);4-9,14-16,18,34H,10-13H2,1-3H3,(H3,27,28,29,30,31,32);4-9,14-15H,3,10-13H2,1-2H3,(H3,25,26,27,28,29,30) |
| InChIKey | KDQMFGKUUVYLPV-UHFFFAOYSA-N |
| XLogP | 19.43 |
| TPSA | 688.38 Ų |
| H-Bond Donors | 16 |
| H-Bond Acceptors | 52 |
| Rotatable Bonds | 43 |
| Heavy Atoms | 205 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2899.49 |
| LogP ≤ 5 | 19.43 |
| H-Bond Donors ≤ 5 | 16 |
| H-Bond Acceptors ≤ 10 | 52 |
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
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