2-[[6-[(4,4-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-3-methylbutanamide

C20H29F2N7O — CID 139300800

IUPAC2-[[6-[(4,4-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-3-methylbutanamide
SMILESCc1cc(C)n(-c2nc(NC3CCC(F)(F)CC3)cc(NC(C(N)=O)C(C)C)n2)n1
InChIInChI=1S/C20H29F2N7O/c1-11(2)17(18(23)30)25-16-10-15(24-14-5-7-20(21,22)8-6-14)26-19(27-16)29-13(4)9-12(3)28-29/h9-11,14,17H,5-8H2,1-4H3,(H2,23,30)(H2,24,25,26,27)
InChIKeyLZHUEURLYLLCBG-UHFFFAOYSA-N
MW421.50 g/mol
LogP3.19
Rot. Bonds7

About 2-[[6-[(4,4-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-3-methylbutanamide

2-[[6-[(4,4-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-3-methylbutanamide (PubChem CID 139300800) has the molecular formula C20H29F2N7O and a molecular weight of 421.50 g/mol. Its IUPAC name is 2-[[6-[(4,4-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-3-methylbutanamide.

Molecular Properties

Compound Name2-[[6-[(4,4-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-3-methylbutanamide
PubChem CID139300800
Molecular FormulaC20H29F2N7O
Molecular Weight421.50 g/mol
Exact Mass421.24
IUPAC Name2-[[6-[(4,4-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-3-methylbutanamide
SMILESCc1cc(C)n(-c2nc(NC3CCC(F)(F)CC3)cc(NC(C(N)=O)C(C)C)n2)n1
InChIInChI=1S/C20H29F2N7O/c1-11(2)17(18(23)30)25-16-10-15(24-14-5-7-20(21,22)8-6-14)26-19(27-16)29-13(4)9-12(3)28-29/h9-11,14,17H,5-8H2,1-4H3,(H2,23,30)(H2,24,25,26,27)
InChIKeyLZHUEURLYLLCBG-UHFFFAOYSA-N
XLogP3.19
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(4,4-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-3-methylbutanamide?
The IUPAC name of 2-[[6-[(4,4-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-3-methylbutanamide (CID 139300800) is 2-[[6-[(4,4-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-3-methylbutanamide.
What is the SMILES notation for 2-[[6-[(4,4-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-3-methylbutanamide?
The canonical SMILES for 2-[[6-[(4,4-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-3-methylbutanamide is Cc1cc(C)n(-c2nc(NC3CCC(F)(F)CC3)cc(NC(C(N)=O)C(C)C)n2)n1.
What is the InChIKey of 2-[[6-[(4,4-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-3-methylbutanamide?
The InChIKey is LZHUEURLYLLCBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F2N7O/c1-11(2)17(18(23)30)25-16-10-15(24-14-5-7-20(21,22)8-6-14)26-19(27-16)29-13(4)9-12(3)28-29/h9-11,14,17H,5-8H2,1-4H3,(H2,23,30)(H2,24,25,26,27).
What are the key properties of 2-[[6-[(4,4-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-3-methylbutanamide?
2-[[6-[(4,4-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-3-methylbutanamide has a molecular weight of 421.50 g/mol, XLogP of 3.19, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(4,4-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-3-methylbutanamide is sourced from PubChem (CID 139300800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).