6-chloro-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-(2-methylmorpholin-4-yl)pyrimidin-4-amine;2-methylmorpholine

C₄₀H₅₇ClF₄N₁₂O₂ — CID 159313782

About 6-chloro-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-(2-methylmorpholin-4-yl)pyrimidin-4-amine;2-methylmorpholine

6-chloro-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-(2-methylmorpholin-4-yl)pyrimidin-4-amine;2-methylmorpholine (PubChem CID 159313782) has the molecular formula C₄₀H₅₇ClF₄N₁₂O₂ and a molecular weight of 849.42 g/mol. Its IUPAC name is 6-chloro-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-(2-methylmorpholin-4-yl)pyrimidin-4-amine;2-methylmorpholine.

Molecular Properties

• Compound Name: 6-chloro-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-(2-methylmorpholin-4-yl)pyrimidin-4-amine;2-methylmorpholine
• PubChem CID: 159313782
• Molecular Formula: C₄₀H₅₇ClF₄N₁₂O₂
• Molecular Weight: 849.42 g/mol
• Exact Mass: 848.44
• IUPAC Name: 6-chloro-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-(2-methylmorpholin-4-yl)pyrimidin-4-amine;2-methylmorpholine
• SMILES: CC1CNCCO1.Cc1cc(C)n(-c2nc(Cl)cc(NC3CCC(F)(F)CC3)n2)n1.Cc1cc(C)n(-c2nc(NC3CCC(F)(F)CC3)cc(N3CCOC(C)C3)n2)n1
• InChI: InChI=1S/C20H28F2N6O.C15H18ClF2N5.C5H11NO/c1-13-10-14(2)28(26-13)19-24-17(23-16-4-6-20(21,22)7-5-16)11-18(25-19)27-8-9-29-15(3)12-27;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;1-5-4-6-2-3-7-5/h10-11,15-16H,4-9,12H2,1-3H3,(H,23,24,25);7-8,11H,3-6H2,1-2H3,(H,19,20,21);5-6H,2-4H2,1H3
• InChIKey: LCWKQILLWQRHHD-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 144.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	849.42
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-(2-methylmorpholin-4-yl)pyrimidin-4-amine;2-methylmorpholine?

The IUPAC name of 6-chloro-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-(2-methylmorpholin-4-yl)pyrimidin-4-amine;2-methylmorpholine (CID 159313782) is 6-chloro-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-(2-methylmorpholin-4-yl)pyrimidin-4-amine;2-methylmorpholine.

What is the SMILES notation for 6-chloro-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-(2-methylmorpholin-4-yl)pyrimidin-4-amine;2-methylmorpholine?

The canonical SMILES for 6-chloro-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-(2-methylmorpholin-4-yl)pyrimidin-4-amine;2-methylmorpholine is CC1CNCCO1.Cc1cc(C)n(-c2nc(Cl)cc(NC3CCC(F)(F)CC3)n2)n1.Cc1cc(C)n(-c2nc(NC3CCC(F)(F)CC3)cc(N3CCOC(C)C3)n2)n1.

What is the InChIKey of 6-chloro-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-(2-methylmorpholin-4-yl)pyrimidin-4-amine;2-methylmorpholine?

The InChIKey is LCWKQILLWQRHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F2N6O.C15H18ClF2N5.C5H11NO/c1-13-10-14(2)28(26-13)19-24-17(23-16-4-6-20(21,22)7-5-16)11-18(25-19)27-8-9-29-15(3)12-27;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;1-5-4-6-2-3-7-5/h10-11,15-16H,4-9,12H2,1-3H3,(H,23,24,25);7-8,11H,3-6H2,1-2H3,(H,19,20,21);5-6H,2-4H2,1H3.

What are the key properties of 6-chloro-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-(2-methylmorpholin-4-yl)pyrimidin-4-amine;2-methylmorpholine?

6-chloro-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-(2-methylmorpholin-4-yl)pyrimidin-4-amine;2-methylmorpholine has a molecular weight of 849.42 g/mol, XLogP of 7.41, 7 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-(2-methylmorpholin-4-yl)pyrimidin-4-amine;2-methylmorpholine is sourced from PubChem (CID 159313782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159313782 — identifiers, structure, computed properties (public domain)

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