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-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-amine;2-oxa-6-azaspiro[3.3]heptane

C40H53ClF4N12O2 — CID 161401485

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-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-amine;2-oxa-6-azaspiro[3.3]heptane

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-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-amine;2-oxa-6-azaspiro[3.3]heptane (PubChem CID 161401485) has the molecular formula C40H53ClF4N12O2 and a molecular weight of 845.39 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-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-amine;2-oxa-6-azaspiro[3.3]heptane.

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-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-amine;2-oxa-6-azaspiro[3.3]heptane
• PubChem CID: 161401485
• Molecular Formula: C40H53ClF4N12O2
• Molecular Weight: 845.39 g/mol
• Exact Mass: 844.40
• 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-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-amine;2-oxa-6-azaspiro[3.3]heptane
• SMILES: C1NCC12COC2.Cc1cc(C)n(-c2nc(Cl)cc(NC3CCC(F)(F)CC3)n2)n1.Cc1cc(C)n(-c2nc(NC3CCC(F)(F)CC3)cc(N3CC4(COC4)C3)n2)n1
• InChI: InChI=1S/C20H26F2N6O.C15H18ClF2N5.C5H9NO/c1-13-7-14(2)28(26-13)18-24-16(23-15-3-5-20(21,22)6-4-15)8-17(25-18)27-9-19(10-27)11-29-12-19;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(2-6-1)3-7-4-5/h7-8,15H,3-6,9-12H2,1-2H3,(H,23,24,25);7-8,11H,3-6H2,1-2H3,(H,19,20,21);6H,1-4H2
• InChIKey: VUHHHZBZKVZLEM-UHFFFAOYSA-N
• XLogP: 6.63
• 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	845.39
LogP ≤ 5	6.63
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-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-amine;2-oxa-6-azaspiro[3.3]heptane?

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-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-amine;2-oxa-6-azaspiro[3.3]heptane (CID 161401485) 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-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-amine;2-oxa-6-azaspiro[3.3]heptane.

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-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-amine;2-oxa-6-azaspiro[3.3]heptane?

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-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-amine;2-oxa-6-azaspiro[3.3]heptane is C1NCC12COC2.Cc1cc(C)n(-c2nc(Cl)cc(NC3CCC(F)(F)CC3)n2)n1.Cc1cc(C)n(-c2nc(NC3CCC(F)(F)CC3)cc(N3CC4(COC4)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-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-amine;2-oxa-6-azaspiro[3.3]heptane?

The InChIKey is VUHHHZBZKVZLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F2N6O.C15H18ClF2N5.C5H9NO/c1-13-7-14(2)28(26-13)18-24-16(23-15-3-5-20(21,22)6-4-15)8-17(25-18)27-9-19(10-27)11-29-12-19;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(2-6-1)3-7-4-5/h7-8,15H,3-6,9-12H2,1-2H3,(H,23,24,25);7-8,11H,3-6H2,1-2H3,(H,19,20,21);6H,1-4H2.

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-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-amine;2-oxa-6-azaspiro[3.3]heptane?

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-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-amine;2-oxa-6-azaspiro[3.3]heptane has a molecular weight of 845.39 g/mol, XLogP of 6.63, 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-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-amine;2-oxa-6-azaspiro[3.3]heptane is sourced from PubChem (CID 161401485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).