4-chloro-N-(4,4-difluorocyclohexyl)-6-(3-methylpyrazol-1-yl)pyrimidin-2-amine;2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidine-4-carbonitrile;2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidine-4-carboxylic acid

C44H49ClF6N16O2 — CID 159408629

About 4-chloro-N-(4,4-difluorocyclohexyl)-6-(3-methylpyrazol-1-yl)pyrimidin-2-amine;2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidine-4-carbonitrile;2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidine-4-carboxylic acid

4-chloro-N-(4,4-difluorocyclohexyl)-6-(3-methylpyrazol-1-yl)pyrimidin-2-amine;2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidine-4-carbonitrile;2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidine-4-carboxylic acid (PubChem CID 159408629) has the molecular formula C44H49ClF6N16O2 and a molecular weight of 983.43 g/mol. Its IUPAC name is 4-chloro-N-(4,4-difluorocyclohexyl)-6-(3-methylpyrazol-1-yl)pyrimidin-2-amine;2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidine-4-carbonitrile;2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 4-chloro-N-(4,4-difluorocyclohexyl)-6-(3-methylpyrazol-1-yl)pyrimidin-2-amine;2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidine-4-carbonitrile;2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidine-4-carboxylic acid
• PubChem CID: 159408629
• Molecular Formula: C44H49ClF6N16O2
• Molecular Weight: 983.43 g/mol
• Exact Mass: 982.38
• IUPAC Name: 4-chloro-N-(4,4-difluorocyclohexyl)-6-(3-methylpyrazol-1-yl)pyrimidin-2-amine;2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidine-4-carbonitrile;2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidine-4-carboxylic acid
• SMILES: Cc1ccn(-c2cc(C#N)nc(NC3CCC(F)(F)CC3)n2)n1.Cc1ccn(-c2cc(C(=O)O)nc(NC3CCC(F)(F)CC3)n2)n1.Cc1ccn(-c2cc(Cl)nc(NC3CCC(F)(F)CC3)n2)n1
• InChI: InChI=1S/C15H16F2N6.C15H17F2N5O2.C14H16ClF2N5/c1-10-4-7-23(22-10)13-8-12(9-18)20-14(21-13)19-11-2-5-15(16,17)6-3-11;1-9-4-7-22(21-9)12-8-11(13(23)24)19-14(20-12)18-10-2-5-15(16,17)6-3-10;1-9-4-7-22(21-9)12-8-11(15)19-13(20-12)18-10-2-5-14(16,17)6-3-10/h4,7-8,11H,2-3,5-6H2,1H3,(H,19,20,21);4,7-8,10H,2-3,5-6H2,1H3,(H,23,24)(H,18,19,20);4,7-8,10H,2-3,5-6H2,1H3,(H,18,19,20)
• InChIKey: LOHCAMKVCIYYLS-UHFFFAOYSA-N
• XLogP: 9.10
• TPSA: 227.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	983.43
LogP ≤ 5	9.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(4,4-difluorocyclohexyl)-6-(3-methylpyrazol-1-yl)pyrimidin-2-amine;2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidine-4-carbonitrile;2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidine-4-carboxylic acid?

The IUPAC name of 4-chloro-N-(4,4-difluorocyclohexyl)-6-(3-methylpyrazol-1-yl)pyrimidin-2-amine;2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidine-4-carbonitrile;2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidine-4-carboxylic acid (CID 159408629) is 4-chloro-N-(4,4-difluorocyclohexyl)-6-(3-methylpyrazol-1-yl)pyrimidin-2-amine;2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidine-4-carbonitrile;2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidine-4-carboxylic acid.

What is the SMILES notation for 4-chloro-N-(4,4-difluorocyclohexyl)-6-(3-methylpyrazol-1-yl)pyrimidin-2-amine;2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidine-4-carbonitrile;2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidine-4-carboxylic acid?

The canonical SMILES for 4-chloro-N-(4,4-difluorocyclohexyl)-6-(3-methylpyrazol-1-yl)pyrimidin-2-amine;2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidine-4-carbonitrile;2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidine-4-carboxylic acid is Cc1ccn(-c2cc(C#N)nc(NC3CCC(F)(F)CC3)n2)n1.Cc1ccn(-c2cc(C(=O)O)nc(NC3CCC(F)(F)CC3)n2)n1.Cc1ccn(-c2cc(Cl)nc(NC3CCC(F)(F)CC3)n2)n1.

What is the InChIKey of 4-chloro-N-(4,4-difluorocyclohexyl)-6-(3-methylpyrazol-1-yl)pyrimidin-2-amine;2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidine-4-carbonitrile;2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidine-4-carboxylic acid?

The InChIKey is LOHCAMKVCIYYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N6.C15H17F2N5O2.C14H16ClF2N5/c1-10-4-7-23(22-10)13-8-12(9-18)20-14(21-13)19-11-2-5-15(16,17)6-3-11;1-9-4-7-22(21-9)12-8-11(13(23)24)19-14(20-12)18-10-2-5-15(16,17)6-3-10;1-9-4-7-22(21-9)12-8-11(15)19-13(20-12)18-10-2-5-14(16,17)6-3-10/h4,7-8,11H,2-3,5-6H2,1H3,(H,19,20,21);4,7-8,10H,2-3,5-6H2,1H3,(H,23,24)(H,18,19,20);4,7-8,10H,2-3,5-6H2,1H3,(H,18,19,20).

What are the key properties of 4-chloro-N-(4,4-difluorocyclohexyl)-6-(3-methylpyrazol-1-yl)pyrimidin-2-amine;2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidine-4-carbonitrile;2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidine-4-carboxylic acid?

4-chloro-N-(4,4-difluorocyclohexyl)-6-(3-methylpyrazol-1-yl)pyrimidin-2-amine;2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidine-4-carbonitrile;2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidine-4-carboxylic acid has a molecular weight of 983.43 g/mol, XLogP of 9.10, 10 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-(4,4-difluorocyclohexyl)-6-(3-methylpyrazol-1-yl)pyrimidin-2-amine;2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidine-4-carbonitrile;2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 159408629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).