6-chloro-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;6-N-(4,4-difluorocyclohexyl)-4-N-(3,3-dimethylcyclobutyl)-2-(3-methylpyrazol-1-yl)pyrimidine-4,6-diamine;3,3-dimethylcyclobutan-1-amine

C40H57ClF4N12 — CID 159476987

About 6-chloro-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;6-N-(4,4-difluorocyclohexyl)-4-N-(3,3-dimethylcyclobutyl)-2-(3-methylpyrazol-1-yl)pyrimidine-4,6-diamine;3,3-dimethylcyclobutan-1-amine

6-chloro-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;6-N-(4,4-difluorocyclohexyl)-4-N-(3,3-dimethylcyclobutyl)-2-(3-methylpyrazol-1-yl)pyrimidine-4,6-diamine;3,3-dimethylcyclobutan-1-amine (PubChem CID 159476987) has the molecular formula C40H57ClF4N12 and a molecular weight of 817.42 g/mol. Its IUPAC name is 6-chloro-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;6-N-(4,4-difluorocyclohexyl)-4-N-(3,3-dimethylcyclobutyl)-2-(3-methylpyrazol-1-yl)pyrimidine-4,6-diamine;3,3-dimethylcyclobutan-1-amine.

Molecular Properties

• Compound Name: 6-chloro-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;6-N-(4,4-difluorocyclohexyl)-4-N-(3,3-dimethylcyclobutyl)-2-(3-methylpyrazol-1-yl)pyrimidine-4,6-diamine;3,3-dimethylcyclobutan-1-amine
• PubChem CID: 159476987
• Molecular Formula: C40H57ClF4N12
• Molecular Weight: 817.42 g/mol
• Exact Mass: 816.45
• IUPAC Name: 6-chloro-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;6-N-(4,4-difluorocyclohexyl)-4-N-(3,3-dimethylcyclobutyl)-2-(3-methylpyrazol-1-yl)pyrimidine-4,6-diamine;3,3-dimethylcyclobutan-1-amine
• SMILES: CC1(C)CC(N)C1.Cc1ccn(-c2nc(Cl)cc(NC3CCC(F)(F)CC3)n2)n1.Cc1ccn(-c2nc(NC3CCC(F)(F)CC3)cc(NC3CC(C)(C)C3)n2)n1
• InChI: InChI=1S/C20H28F2N6.C14H16ClF2N5.C6H13N/c1-13-6-9-28(27-13)18-25-16(23-14-4-7-20(21,22)8-5-14)10-17(26-18)24-15-11-19(2,3)12-15;1-9-4-7-22(21-9)13-19-11(15)8-12(20-13)18-10-2-5-14(16,17)6-3-10;1-6(2)3-5(7)4-6/h6,9-10,14-15H,4-5,7-8,11-12H2,1-3H3,(H2,23,24,25,26);4,7-8,10H,2-3,5-6H2,1H3,(H,18,19,20);5H,3-4,7H2,1-2H3
• InChIKey: LWMSUGVLGMSLRX-UHFFFAOYSA-N
• XLogP: 9.31
• TPSA: 149.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	817.42
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;6-N-(4,4-difluorocyclohexyl)-4-N-(3,3-dimethylcyclobutyl)-2-(3-methylpyrazol-1-yl)pyrimidine-4,6-diamine;3,3-dimethylcyclobutan-1-amine?

The IUPAC name of 6-chloro-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;6-N-(4,4-difluorocyclohexyl)-4-N-(3,3-dimethylcyclobutyl)-2-(3-methylpyrazol-1-yl)pyrimidine-4,6-diamine;3,3-dimethylcyclobutan-1-amine (CID 159476987) is 6-chloro-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;6-N-(4,4-difluorocyclohexyl)-4-N-(3,3-dimethylcyclobutyl)-2-(3-methylpyrazol-1-yl)pyrimidine-4,6-diamine;3,3-dimethylcyclobutan-1-amine.

What is the SMILES notation for 6-chloro-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;6-N-(4,4-difluorocyclohexyl)-4-N-(3,3-dimethylcyclobutyl)-2-(3-methylpyrazol-1-yl)pyrimidine-4,6-diamine;3,3-dimethylcyclobutan-1-amine?

The canonical SMILES for 6-chloro-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;6-N-(4,4-difluorocyclohexyl)-4-N-(3,3-dimethylcyclobutyl)-2-(3-methylpyrazol-1-yl)pyrimidine-4,6-diamine;3,3-dimethylcyclobutan-1-amine is CC1(C)CC(N)C1.Cc1ccn(-c2nc(Cl)cc(NC3CCC(F)(F)CC3)n2)n1.Cc1ccn(-c2nc(NC3CCC(F)(F)CC3)cc(NC3CC(C)(C)C3)n2)n1.

What is the InChIKey of 6-chloro-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;6-N-(4,4-difluorocyclohexyl)-4-N-(3,3-dimethylcyclobutyl)-2-(3-methylpyrazol-1-yl)pyrimidine-4,6-diamine;3,3-dimethylcyclobutan-1-amine?

The InChIKey is LWMSUGVLGMSLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F2N6.C14H16ClF2N5.C6H13N/c1-13-6-9-28(27-13)18-25-16(23-14-4-7-20(21,22)8-5-14)10-17(26-18)24-15-11-19(2,3)12-15;1-9-4-7-22(21-9)13-19-11(15)8-12(20-13)18-10-2-5-14(16,17)6-3-10;1-6(2)3-5(7)4-6/h6,9-10,14-15H,4-5,7-8,11-12H2,1-3H3,(H2,23,24,25,26);4,7-8,10H,2-3,5-6H2,1H3,(H,18,19,20);5H,3-4,7H2,1-2H3.

What are the key properties of 6-chloro-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;6-N-(4,4-difluorocyclohexyl)-4-N-(3,3-dimethylcyclobutyl)-2-(3-methylpyrazol-1-yl)pyrimidine-4,6-diamine;3,3-dimethylcyclobutan-1-amine?

6-chloro-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;6-N-(4,4-difluorocyclohexyl)-4-N-(3,3-dimethylcyclobutyl)-2-(3-methylpyrazol-1-yl)pyrimidine-4,6-diamine;3,3-dimethylcyclobutan-1-amine has a molecular weight of 817.42 g/mol, XLogP of 9.31, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;6-N-(4,4-difluorocyclohexyl)-4-N-(3,3-dimethylcyclobutyl)-2-(3-methylpyrazol-1-yl)pyrimidine-4,6-diamine;3,3-dimethylcyclobutan-1-amine is sourced from PubChem (CID 159476987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).