C147H171N41O10S8 — CID 157340947
1-cyclopropyl-2-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-(4-ethylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-(3-methylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-(4-methylsulfonylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-(4-propylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone (PubChem CID 157340947) has the molecular formula C147H171N41O10S8 and a molecular weight of 2928.80 g/mol. Its IUPAC name is 1-cyclopropyl-2-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-(4-ethylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-(3-methylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-(4-methylsulfonylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-(4-propylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone.
| Compound Name | 1-cyclopropyl-2-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-(4-ethylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-(3-methylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-(4-methylsulfonylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-(4-propylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone |
|---|---|
| PubChem CID | 157340947 |
| Molecular Formula | C147H171N41O10S8 |
| Molecular Weight | 2928.80 g/mol |
| Exact Mass | 2926.19 |
| IUPAC Name | 1-cyclopropyl-2-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-(4-ethylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-(3-methylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-(4-methylsulfonylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-(4-propylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone |
| SMILES | CC1CN(c2cc(Nc3ccn[nH]3)nc(Sc3ccc(CC(=O)C4CC4)cc3)n2)CCN1.CCCN1CCN(c2cc(Nc3ccn[nH]3)nc(Sc3ccc(CC(=O)C4CC4)cc3)n2)CC1.CCN1CCN(c2cc(Nc3ccn[nH]3)nc(Sc3ccc(CC(=O)C4CC4)cc3)n2)CC1.CS(=O)(=O)CCN1CCN(c2cc(Nc3ccn[nH]3)nc(Sc3ccc(CC(=O)C4CC4)cc3)n2)CC1.CS(=O)(=O)N1CCN(c2cc(Nc3ccn[nH]3)nc(Sc3ccc(CC(=O)C4CC4)cc3)n2)CC1.O=C(Cc1ccc(Sc2nc(Nc3ccn[nH]3)cc(N3CCc4ccccc4C3)n2)cc1)C1CC1 |
| InChI | InChI=1S/C27H26N6OS.C25H31N7O3S2.C25H31N7OS.C24H29N7OS.C23H27N7O3S2.C23H27N7OS/c34-23(20-7-8-20)15-18-5-9-22(10-6-18)35-27-30-25(29-24-11-13-28-32-24)16-26(31-27)33-14-12-19-3-1-2-4-21(19)17-33;1-37(34,35)15-14-31-10-12-32(13-11-31)24-17-23(27-22-8-9-26-30-22)28-25(29-24)36-20-6-2-18(3-7-20)16-21(33)19-4-5-19;1-2-11-31-12-14-32(15-13-31)24-17-23(27-22-9-10-26-30-22)28-25(29-24)34-20-7-3-18(4-8-20)16-21(33)19-5-6-19;1-2-30-11-13-31(14-12-30)23-16-22(26-21-9-10-25-29-21)27-24(28-23)33-19-7-3-17(4-8-19)15-20(32)18-5-6-18;1-35(32,33)30-12-10-29(11-13-30)22-15-21(25-20-8-9-24-28-20)26-23(27-22)34-18-6-2-16(3-7-18)14-19(31)17-4-5-17;1-15-14-30(11-10-24-15)22-13-21(26-20-8-9-25-29-20)27-23(28-22)32-18-6-2-16(3-7-18)12-19(31)17-4-5-17/h1-6,9-11,13,16,20H,7-8,12,14-15,17H2,(H2,28,29,30,31,32);2-3,6-9,17,19H,4-5,10-16H2,1H3,(H2,26,27,28,29,30);3-4,7-10,17,19H,2,5-6,11-16H2,1H3,(H2,26,27,28,29,30);3-4,7-10,16,18H,2,5-6,11-15H2,1H3,(H2,25,26,27,28,29);2-3,6-9,15,17H,4-5,10-14H2,1H3,(H2,24,25,26,27,28);2-3,6-9,13,15,17,24H,4-5,10-12,14H2,1H3,(H2,25,26,27,28,29) |
| InChIKey | BGJQRWYRSMHTIW-UHFFFAOYSA-N |
| XLogP | 21.98 |
| TPSA | 614.07 Ų |
| H-Bond Donors | 13 |
| H-Bond Acceptors | 50 |
| Rotatable Bonds | 55 |
| Heavy Atoms | 206 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2928.80 |
| LogP ≤ 5 | 21.98 |
| H-Bond Donors ≤ 5 | 13 |
| H-Bond Acceptors ≤ 10 | 50 |