bis(6-chloro-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine);6-[(4,4-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4-carboxamide

C46H56Cl2F6N16O — CID 159721335

About bis(6-chloro-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine);6-[(4,4-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4-carboxamide

bis(6-chloro-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine);6-[(4,4-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4-carboxamide (PubChem CID 159721335) has the molecular formula C46H56Cl2F6N16O and a molecular weight of 1033.96 g/mol. Its IUPAC name is bis(6-chloro-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine);6-[(4,4-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: bis(6-chloro-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine);6-[(4,4-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4-carboxamide
• PubChem CID: 159721335
• Molecular Formula: C46H56Cl2F6N16O
• Molecular Weight: 1033.96 g/mol
• Exact Mass: 1032.41
• IUPAC Name: bis(6-chloro-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine);6-[(4,4-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4-carboxamide
• SMILES: Cc1cc(C)n(-c2nc(Cl)cc(NC3CCC(F)(F)CC3)n2)n1.Cc1cc(C)n(-c2nc(Cl)cc(NC3CCC(F)(F)CC3)n2)n1.Cc1cc(C)n(-c2nc(NC3CCC(F)(F)CC3)cc(C(N)=O)n2)n1
• InChI: InChI=1S/C16H20F2N6O.2C15H18ClF2N5/c1-9-7-10(2)24(23-9)15-21-12(14(19)25)8-13(22-15)20-11-3-5-16(17,18)6-4-11;2*1-9-7-10(2)23(22-9)14-20-12(16)8-13(21-14)19-11-3-5-15(17,18)6-4-11/h7-8,11H,3-6H2,1-2H3,(H2,19,25)(H,20,21,22);2*7-8,11H,3-6H2,1-2H3,(H,19,20,21)
• InChIKey: NABODDBERCNTAI-UHFFFAOYSA-N
• XLogP: 10.21
• TPSA: 209.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1033.96
LogP ≤ 5	10.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of bis(6-chloro-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine);6-[(4,4-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4-carboxamide?

The IUPAC name of bis(6-chloro-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine);6-[(4,4-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4-carboxamide (CID 159721335) is bis(6-chloro-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine);6-[(4,4-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4-carboxamide.

What is the SMILES notation for bis(6-chloro-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine);6-[(4,4-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4-carboxamide?

The canonical SMILES for bis(6-chloro-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine);6-[(4,4-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4-carboxamide is Cc1cc(C)n(-c2nc(Cl)cc(NC3CCC(F)(F)CC3)n2)n1.Cc1cc(C)n(-c2nc(Cl)cc(NC3CCC(F)(F)CC3)n2)n1.Cc1cc(C)n(-c2nc(NC3CCC(F)(F)CC3)cc(C(N)=O)n2)n1.

What is the InChIKey of bis(6-chloro-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine);6-[(4,4-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4-carboxamide?

The InChIKey is NABODDBERCNTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N6O.2C15H18ClF2N5/c1-9-7-10(2)24(23-9)15-21-12(14(19)25)8-13(22-15)20-11-3-5-16(17,18)6-4-11;2*1-9-7-10(2)23(22-9)14-20-12(16)8-13(21-14)19-11-3-5-15(17,18)6-4-11/h7-8,11H,3-6H2,1-2H3,(H2,19,25)(H,20,21,22);2*7-8,11H,3-6H2,1-2H3,(H,19,20,21).

What are the key properties of bis(6-chloro-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine);6-[(4,4-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4-carboxamide?

bis(6-chloro-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine);6-[(4,4-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4-carboxamide has a molecular weight of 1033.96 g/mol, XLogP of 10.21, 10 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for bis(6-chloro-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine);6-[(4,4-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4-carboxamide is sourced from PubChem (CID 159721335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).