6-[(4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;hydrochloride

C20H28ClF2N7 — CID 139300045

IUPAC6-[(4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;hydrochloride
SMILESCc1cc(C)n(-c2nc(NC3CCC(F)(F)CC3)cc(N3C[C@H]4CC3CN4)n2)n1.Cl
InChIInChI=1S/C20H27F2N7.ClH/c1-12-7-13(2)29(27-12)19-25-17(24-14-3-5-20(21,22)6-4-14)9-18(26-19)28-11-15-8-16(28)10-23-15;/h7,9,14-16,23H,3-6,8,10-11H2,1-2H3,(H,24,25,26);1H/t15-,16?;/m1./s1
InChIKeyXENRMIIBPYBZAO-PGZQCDFOSA-N
MW439.94 g/mol
LogP3.24
Rot. Bonds4

About 6-[(4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;hydrochloride

6-[(4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;hydrochloride (PubChem CID 139300045) has the molecular formula C20H28ClF2N7 and a molecular weight of 439.94 g/mol. Its IUPAC name is 6-[(4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;hydrochloride.

Molecular Properties

Compound Name6-[(4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;hydrochloride
PubChem CID139300045
Molecular FormulaC20H28ClF2N7
Molecular Weight439.94 g/mol
Exact Mass439.21
IUPAC Name6-[(4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;hydrochloride
SMILESCc1cc(C)n(-c2nc(NC3CCC(F)(F)CC3)cc(N3C[C@H]4CC3CN4)n2)n1.Cl
InChIInChI=1S/C20H27F2N7.ClH/c1-12-7-13(2)29(27-12)19-25-17(24-14-3-5-20(21,22)6-4-14)9-18(26-19)28-11-15-8-16(28)10-23-15;/h7,9,14-16,23H,3-6,8,10-11H2,1-2H3,(H,24,25,26);1H/t15-,16?;/m1./s1
InChIKeyXENRMIIBPYBZAO-PGZQCDFOSA-N
XLogP3.24
TPSA70.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.94
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[(4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;hydrochloride?
The IUPAC name of 6-[(4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;hydrochloride (CID 139300045) is 6-[(4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;hydrochloride.
What is the SMILES notation for 6-[(4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;hydrochloride?
The canonical SMILES for 6-[(4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;hydrochloride is Cc1cc(C)n(-c2nc(NC3CCC(F)(F)CC3)cc(N3C[C@H]4CC3CN4)n2)n1.Cl.
What is the InChIKey of 6-[(4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;hydrochloride?
The InChIKey is XENRMIIBPYBZAO-PGZQCDFOSA-N. The full InChI is InChI=1S/C20H27F2N7.ClH/c1-12-7-13(2)29(27-12)19-25-17(24-14-3-5-20(21,22)6-4-14)9-18(26-19)28-11-15-8-16(28)10-23-15;/h7,9,14-16,23H,3-6,8,10-11H2,1-2H3,(H,24,25,26);1H/t15-,16?;/m1./s1.
What are the key properties of 6-[(4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;hydrochloride?
6-[(4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;hydrochloride has a molecular weight of 439.94 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;hydrochloride is sourced from PubChem (CID 139300045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).