C95H88N38O6 — CID 161336751
6-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]-1,2-dihydroindazol-3-one;6-[[4-ethyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-1,2-dihydroindazol-3-one;6-[[1-(1H-indazol-3-ylamino)isoquinolin-3-yl]amino]-1,2-dihydroindazol-3-one;6-[[4-(methoxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-1,2-dihydroindazol-3-one;6-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinolin-2-yl]amino]-1,2-dihydroindazol-3-one (PubChem CID 161336751) has the molecular formula C95H88N38O6 and a molecular weight of 1858.01 g/mol. Its IUPAC name is 6-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]-1,2-dihydroindazol-3-one;6-[[4-ethyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-1,2-dihydroindazol-3-one;6-[[1-(1H-indazol-3-ylamino)isoquinolin-3-yl]amino]-1,2-dihydroindazol-3-one;6-[[4-(methoxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-1,2-dihydroindazol-3-one;6-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinolin-2-yl]amino]-1,2-dihydroindazol-3-one.
| Compound Name | 6-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]-1,2-dihydroindazol-3-one;6-[[4-ethyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-1,2-dihydroindazol-3-one;6-[[1-(1H-indazol-3-ylamino)isoquinolin-3-yl]amino]-1,2-dihydroindazol-3-one;6-[[4-(methoxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-1,2-dihydroindazol-3-one;6-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinolin-2-yl]amino]-1,2-dihydroindazol-3-one |
|---|---|
| PubChem CID | 161336751 |
| Molecular Formula | C95H88N38O6 |
| Molecular Weight | 1858.01 g/mol |
| Exact Mass | 1856.77 |
| IUPAC Name | 6-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]-1,2-dihydroindazol-3-one;6-[[4-ethyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-1,2-dihydroindazol-3-one;6-[[1-(1H-indazol-3-ylamino)isoquinolin-3-yl]amino]-1,2-dihydroindazol-3-one;6-[[4-(methoxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-1,2-dihydroindazol-3-one;6-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinolin-2-yl]amino]-1,2-dihydroindazol-3-one |
| SMILES | CCc1cc(Nc2cc(C)[nH]n2)nc(Nc2ccc3c(=O)[nH][nH]c3c2)n1.COCc1cc(Nc2cc(C)[nH]n2)nc(Nc2ccc3c(=O)[nH][nH]c3c2)n1.Cc1cc(Nc2cc(C3CC3)[nH]n2)nc(Nc2ccc3c(=O)[nH][nH]c3c2)n1.Cc1cc(Nc2cc(Nc3ccc4c(=O)[nH][nH]c4c3)nc3ccccc23)n[nH]1.O=c1[nH][nH]c2cc(Nc3cc4ccccc4c(Nc4n[nH]c5ccccc45)n3)ccc12 |
| InChI | InChI=1S/C23H17N7O.C20H17N7O.C18H18N8O.C17H18N8O2.C17H18N8O/c31-23-17-10-9-14(12-19(17)28-30-23)24-20-11-13-5-1-2-6-15(13)21(25-20)26-22-16-7-3-4-8-18(16)27-29-22;1-11-8-19(26-24-11)23-16-10-18(22-15-5-3-2-4-13(15)16)21-12-6-7-14-17(9-12)25-27-20(14)28;1-9-6-15(21-16-8-13(23-25-16)10-2-3-10)22-18(19-9)20-11-4-5-12-14(7-11)24-26-17(12)27;1-9-5-15(24-22-9)20-14-7-11(8-27-2)19-17(21-14)18-10-3-4-12-13(6-10)23-25-16(12)26;1-3-10-8-14(20-15-6-9(2)22-24-15)21-17(18-10)19-11-4-5-12-13(7-11)23-25-16(12)26/h1-12H,(H2,28,30,31)(H3,24,25,26,27,29);2-10H,1H3,(H2,25,27,28)(H3,21,22,23,24,26);4-8,10H,2-3H2,1H3,(H2,24,26,27)(H3,19,20,21,22,23,25);3-7H,8H2,1-2H3,(H2,23,25,26)(H3,18,19,20,21,22,24);4-8H,3H2,1-2H3,(H2,23,25,26)(H3,18,19,20,21,22,24) |
| InChIKey | VMDAICGDKXWSCQ-UHFFFAOYSA-N |
| XLogP | 16.77 |
| TPSA | 619.30 Ų |
| H-Bond Donors | 25 |
| H-Bond Acceptors | 29 |
| Rotatable Bonds | 24 |
| Heavy Atoms | 139 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1858.01 |
| LogP ≤ 5 | 16.77 |
| H-Bond Donors ≤ 5 | 25 |
| H-Bond Acceptors ≤ 10 | 29 |