C96H101Cl4N33O4 — CID 158030646
1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(cyclobutylmethyl)urea;1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(cyclohexylmethyl)urea;1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(cyclopentylmethyl)urea;1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(1-methylpyrrolidin-3-yl)methyl]urea (PubChem CID 158030646) has the molecular formula C96H101Cl4N33O4 and a molecular weight of 1922.90 g/mol. Its IUPAC name is 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(cyclobutylmethyl)urea;1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(cyclohexylmethyl)urea;1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(cyclopentylmethyl)urea;1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(1-methylpyrrolidin-3-yl)methyl]urea.
| Compound Name | 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(cyclobutylmethyl)urea;1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(cyclohexylmethyl)urea;1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(cyclopentylmethyl)urea;1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(1-methylpyrrolidin-3-yl)methyl]urea |
|---|---|
| PubChem CID | 158030646 |
| Molecular Formula | C96H101Cl4N33O4 |
| Molecular Weight | 1922.90 g/mol |
| Exact Mass | 1919.75 |
| IUPAC Name | 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(cyclobutylmethyl)urea;1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(cyclohexylmethyl)urea;1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(cyclopentylmethyl)urea;1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(1-methylpyrrolidin-3-yl)methyl]urea |
| SMILES | CN1CCC(CNC(=O)Nc2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccn(C)n3)nc2N)C1.Cn1ccc(-c2nc(N)c(NC(=O)NCC3CCC3)nc2-c2cc(Cl)c3ncccc3c2)n1.Cn1ccc(-c2nc(N)c(NC(=O)NCC3CCCC3)nc2-c2cc(Cl)c3ncccc3c2)n1.Cn1ccc(-c2nc(N)c(NC(=O)NCC3CCCCC3)nc2-c2cc(Cl)c3ncccc3c2)n1 |
| InChI | InChI=1S/C25H27ClN8O.C24H26ClN9O.C24H25ClN8O.C23H23ClN8O/c1-34-11-9-19(33-34)22-21(17-12-16-8-5-10-28-20(16)18(26)13-17)31-24(23(27)30-22)32-25(35)29-14-15-6-3-2-4-7-15;1-33-8-5-14(13-33)12-28-24(35)31-23-22(26)29-21(18-6-9-34(2)32-18)20(30-23)16-10-15-4-3-7-27-19(15)17(25)11-16;1-33-10-8-18(32-33)21-20(16-11-15-7-4-9-27-19(15)17(25)12-16)30-23(22(26)29-21)31-24(34)28-13-14-5-2-3-6-14;1-32-9-7-17(31-32)20-19(15-10-14-6-3-8-26-18(14)16(24)11-15)29-22(21(25)28-20)30-23(33)27-12-13-4-2-5-13/h5,8-13,15H,2-4,6-7,14H2,1H3,(H2,27,30)(H2,29,31,32,35);3-4,6-7,9-11,14H,5,8,12-13H2,1-2H3,(H2,26,29)(H2,28,30,31,35);4,7-12,14H,2-3,5-6,13H2,1H3,(H2,26,29)(H2,28,30,31,34);3,6-11,13H,2,4-5,12H2,1H3,(H2,25,28)(H2,27,29,30,33) |
| InChIKey | FHDIDQWLDSWOHQ-UHFFFAOYSA-N |
| XLogP | 17.32 |
| TPSA | 497.80 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 29 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 137 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1922.90 |
| LogP ≤ 5 | 17.32 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 29 |