6-[(4,4-difluorocyclohexyl)methyl]-N-(3,3-dimethylcyclobutyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine

C21H29F2N5 — CID 159011394

IUPAC6-[(4,4-difluorocyclohexyl)methyl]-N-(3,3-dimethylcyclobutyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine
SMILESCc1ccn(-c2nc(CC3CCC(F)(F)CC3)cc(NC3CC(C)(C)C3)n2)n1
InChIInChI=1S/C21H29F2N5/c1-14-6-9-28(27-14)19-25-16(10-15-4-7-21(22,23)8-5-15)11-18(26-19)24-17-12-20(2,3)13-17/h6,9,11,15,17H,4-5,7-8,10,12-13H2,1-3H3,(H,24,25,26)
InChIKeyJSNMNIKUNBOMJE-UHFFFAOYSA-N
MW389.49 g/mol
LogP4.94
Rot. Bonds5

About 6-[(4,4-difluorocyclohexyl)methyl]-N-(3,3-dimethylcyclobutyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine

6-[(4,4-difluorocyclohexyl)methyl]-N-(3,3-dimethylcyclobutyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine (PubChem CID 159011394) has the molecular formula C21H29F2N5 and a molecular weight of 389.49 g/mol. Its IUPAC name is 6-[(4,4-difluorocyclohexyl)methyl]-N-(3,3-dimethylcyclobutyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-[(4,4-difluorocyclohexyl)methyl]-N-(3,3-dimethylcyclobutyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine
PubChem CID159011394
Molecular FormulaC21H29F2N5
Molecular Weight389.49 g/mol
Exact Mass389.24
IUPAC Name6-[(4,4-difluorocyclohexyl)methyl]-N-(3,3-dimethylcyclobutyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine
SMILESCc1ccn(-c2nc(CC3CCC(F)(F)CC3)cc(NC3CC(C)(C)C3)n2)n1
InChIInChI=1S/C21H29F2N5/c1-14-6-9-28(27-14)19-25-16(10-15-4-7-21(22,23)8-5-15)11-18(26-19)24-17-12-20(2,3)13-17/h6,9,11,15,17H,4-5,7-8,10,12-13H2,1-3H3,(H,24,25,26)
InChIKeyJSNMNIKUNBOMJE-UHFFFAOYSA-N
XLogP4.94
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.49
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[(4,4-difluorocyclohexyl)methyl]-N-(3,3-dimethylcyclobutyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine with MolForge

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Related Compounds

Istisociclib
CID 146502834
2-[5-[[4-(Ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methylpyrazol-3-yl]-2-methylpropanenitrile
CID 72191820
N~2~-[(Trans-4-Aminocyclohexyl)methyl]-N~4~-(3-Cyclopropyl-1h-Pyrazol-5-Yl)pyrimidine-2,4-Diamine
CID 91809513
4-N-butyl-6-methyl-5-(3-pyrazol-1-ylpropyl)pyrimidine-2,4-diamine
CID 135260428
N2-cyclohexyl-N4-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 70689607
2-(5-amino-4-cyclohexyl-3-ethylpyrazol-1-yl)-5-fluoro-N-propan-2-ylpyrimidin-4-amine
CID 91800715
2-Methyl-2-[1-methyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-3-yl]propanenitrile
CID 72191821
US9932325, Example 128
CID 132244702
US9932325, Example 131
CID 132244704
US9932325, Example 152
CID 132244721
US9932325, Example 164
CID 132244729
US11214565, Example A-5
CID 135374582

Frequently Asked Questions

What is the IUPAC name of 6-[(4,4-difluorocyclohexyl)methyl]-N-(3,3-dimethylcyclobutyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine?
The IUPAC name of 6-[(4,4-difluorocyclohexyl)methyl]-N-(3,3-dimethylcyclobutyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine (CID 159011394) is 6-[(4,4-difluorocyclohexyl)methyl]-N-(3,3-dimethylcyclobutyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine.
What is the SMILES notation for 6-[(4,4-difluorocyclohexyl)methyl]-N-(3,3-dimethylcyclobutyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine?
The canonical SMILES for 6-[(4,4-difluorocyclohexyl)methyl]-N-(3,3-dimethylcyclobutyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine is Cc1ccn(-c2nc(CC3CCC(F)(F)CC3)cc(NC3CC(C)(C)C3)n2)n1.
What is the InChIKey of 6-[(4,4-difluorocyclohexyl)methyl]-N-(3,3-dimethylcyclobutyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine?
The InChIKey is JSNMNIKUNBOMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F2N5/c1-14-6-9-28(27-14)19-25-16(10-15-4-7-21(22,23)8-5-15)11-18(26-19)24-17-12-20(2,3)13-17/h6,9,11,15,17H,4-5,7-8,10,12-13H2,1-3H3,(H,24,25,26).
What are the key properties of 6-[(4,4-difluorocyclohexyl)methyl]-N-(3,3-dimethylcyclobutyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine?
6-[(4,4-difluorocyclohexyl)methyl]-N-(3,3-dimethylcyclobutyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine has a molecular weight of 389.49 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4,4-difluorocyclohexyl)methyl]-N-(3,3-dimethylcyclobutyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine is sourced from PubChem (CID 159011394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).