C93H101F2N29O — CID 162152861
N-[(3,3-difluorocyclobutyl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;N-[(1-methylcyclobutyl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxolan-3-yl)pyrimidin-4-amine;4-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclohexane-1,4-diamine (PubChem CID 162152861) has the molecular formula C93H101F2N29O and a molecular weight of 1679.03 g/mol. Its IUPAC name is N-[(3,3-difluorocyclobutyl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;N-[(1-methylcyclobutyl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxolan-3-yl)pyrimidin-4-amine;4-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclohexane-1,4-diamine.
| Compound Name | N-[(3,3-difluorocyclobutyl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;N-[(1-methylcyclobutyl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxolan-3-yl)pyrimidin-4-amine;4-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclohexane-1,4-diamine |
|---|---|
| PubChem CID | 162152861 |
| Molecular Formula | C93H101F2N29O |
| Molecular Weight | 1679.03 g/mol |
| Exact Mass | 1677.87 |
| IUPAC Name | N-[(3,3-difluorocyclobutyl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;N-[(1-methylcyclobutyl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxolan-3-yl)pyrimidin-4-amine;4-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclohexane-1,4-diamine |
| SMILES | Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC4CCC(N)CC4)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC4CCOC4)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCC4(C)CCC4)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCC4CC(F)(F)C4)n3)c2)cn1 |
| InChI | InChI=1S/C24H28N8.C24H27N7.C23H23F2N7.C22H23N7O/c1-31-14-18(11-27-31)16-4-3-5-17(10-16)23-26-13-22(19-12-28-32(2)15-19)24(30-23)29-21-8-6-20(25)7-9-21;1-24(8-5-9-24)16-26-23-21(20-12-28-31(3)15-20)13-25-22(29-23)18-7-4-6-17(10-18)19-11-27-30(2)14-19;1-31-13-18(10-28-31)16-4-3-5-17(6-16)21-27-12-20(19-11-29-32(2)14-19)22(30-21)26-9-15-7-23(24,25)8-15;1-28-12-17(9-24-28)15-4-3-5-16(8-15)21-23-11-20(18-10-25-29(2)13-18)22(27-21)26-19-6-7-30-14-19/h3-5,10-15,20-21H,6-9,25H2,1-2H3,(H,26,29,30);4,6-7,10-15H,5,8-9,16H2,1-3H3,(H,25,26,29);3-6,10-15H,7-9H2,1-2H3,(H,26,27,30);3-5,8-13,19H,6-7,14H2,1-2H3,(H,23,26,27) |
| InChIKey | ZLLCBVVZFHCXLQ-UHFFFAOYSA-N |
| XLogP | 15.72 |
| TPSA | 329.05 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 22 |
| Heavy Atoms | 125 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1679.03 |
| LogP ≤ 5 | 15.72 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 30 |