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

C40H41ClF4N12O2 — CID 157106105

About 6-chloro-N-(3,4-difluorophenyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(3,4-difluorophenyl)-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 157106105) has the molecular formula C40H41ClF4N12O2 and a molecular weight of 833.30 g/mol. Its IUPAC name is 6-chloro-N-(3,4-difluorophenyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(3,4-difluorophenyl)-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: 157106105
• Molecular Formula: C40H41ClF4N12O2
• Molecular Weight: 833.30 g/mol
• Exact Mass: 832.31
• IUPAC Name: 6-chloro-N-(3,4-difluorophenyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(3,4-difluorophenyl)-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)c(F)c3)n2)n1.Cc1cc(C)n(-c2nc(Nc3ccc(F)c(F)c3)cc(N3CC4(COC4)C3)n2)n1
• InChI: InChI=1S/C20H20F2N6O.C15H12ClF2N5.C5H9NO/c1-12-5-13(2)28(26-12)19-24-17(23-14-3-4-15(21)16(22)6-14)7-18(25-19)27-8-20(9-27)10-29-11-20;1-8-5-9(2)23(22-8)15-20-13(16)7-14(21-15)19-10-3-4-11(17)12(18)6-10;1-5(2-6-1)3-7-4-5/h3-7H,8-11H2,1-2H3,(H,23,24,25);3-7H,1-2H3,(H,19,20,21);6H,1-4H2
• InChIKey: AGHWTXCWGGWPER-UHFFFAOYSA-N
• XLogP: 6.70
• 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	833.30
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(3,4-difluorophenyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(3,4-difluorophenyl)-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 157106105) is 6-chloro-N-(3,4-difluorophenyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(3,4-difluorophenyl)-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)c(F)c3)n2)n1.Cc1cc(C)n(-c2nc(Nc3ccc(F)c(F)c3)cc(N3CC4(COC4)C3)n2)n1.

What is the InChIKey of 6-chloro-N-(3,4-difluorophenyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(3,4-difluorophenyl)-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 AGHWTXCWGGWPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N6O.C15H12ClF2N5.C5H9NO/c1-12-5-13(2)28(26-12)19-24-17(23-14-3-4-15(21)16(22)6-14)7-18(25-19)27-8-20(9-27)10-29-11-20;1-8-5-9(2)23(22-8)15-20-13(16)7-14(21-15)19-10-3-4-11(17)12(18)6-10;1-5(2-6-1)3-7-4-5/h3-7H,8-11H2,1-2H3,(H,23,24,25);3-7H,1-2H3,(H,19,20,21);6H,1-4H2.

What are the key properties of 6-chloro-N-(3,4-difluorophenyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(3,4-difluorophenyl)-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 833.30 g/mol, XLogP of 6.70, 7 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-(3,4-difluorophenyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(3,4-difluorophenyl)-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 157106105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).