1-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]ethanone;N-(4,4-difluorocyclohexyl)-6-(1,1-difluoroethyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine

C32H38F6N10O — CID 160707357

IUPAC1-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]ethanone;N-(4,4-difluorocyclohexyl)-6-(1,1-difluoroethyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine
SMILESCC(=O)c1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(C)n2)n1.Cc1ccn(-c2nc(NC3CCC(F)(F)CC3)cc(C(C)(F)F)n2)n1
InChIInChI=1S/C16H19F4N5.C16H19F2N5O/c1-10-5-8-25(24-10)14-22-12(15(2,17)18)9-13(23-14)21-11-3-6-16(19,20)7-4-11;1-10-5-8-23(22-10)15-20-13(11(2)24)9-14(21-15)19-12-3-6-16(17,18)7-4-12/h5,8-9,11H,3-4,6-7H2,1-2H3,(H,21,22,23);5,8-9,12H,3-4,6-7H2,1-2H3,(H,19,20,21)
InChIKeyRRKACELJJXFVHH-UHFFFAOYSA-N
MW692.71 g/mol
LogP7.24
Rot. Bonds8

About 1-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]ethanone;N-(4,4-difluorocyclohexyl)-6-(1,1-difluoroethyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine

1-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]ethanone;N-(4,4-difluorocyclohexyl)-6-(1,1-difluoroethyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine (PubChem CID 160707357) has the molecular formula C32H38F6N10O and a molecular weight of 692.71 g/mol. Its IUPAC name is 1-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]ethanone;N-(4,4-difluorocyclohexyl)-6-(1,1-difluoroethyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name1-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]ethanone;N-(4,4-difluorocyclohexyl)-6-(1,1-difluoroethyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine
PubChem CID160707357
Molecular FormulaC32H38F6N10O
Molecular Weight692.71 g/mol
Exact Mass692.31
IUPAC Name1-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]ethanone;N-(4,4-difluorocyclohexyl)-6-(1,1-difluoroethyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine
SMILESCC(=O)c1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(C)n2)n1.Cc1ccn(-c2nc(NC3CCC(F)(F)CC3)cc(C(C)(F)F)n2)n1
InChIInChI=1S/C16H19F4N5.C16H19F2N5O/c1-10-5-8-25(24-10)14-22-12(15(2,17)18)9-13(23-14)21-11-3-6-16(19,20)7-4-11;1-10-5-8-23(22-10)15-20-13(11(2)24)9-14(21-15)19-12-3-6-16(17,18)7-4-12/h5,8-9,11H,3-4,6-7H2,1-2H3,(H,21,22,23);5,8-9,12H,3-4,6-7H2,1-2H3,(H,19,20,21)
InChIKeyRRKACELJJXFVHH-UHFFFAOYSA-N
XLogP7.24
TPSA128.33 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500692.71
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 1-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]ethanone;N-(4,4-difluorocyclohexyl)-6-(1,1-difluoroethyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine with MolForge

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Related Compounds

1-[1-[4-[(4,4-Difluorocyclohexyl)amino]-6-morpholin-4-ylpyrimidin-2-yl]pyrazol-3-yl]ethanone
CID 132206823
1-[6-[(3,3-Difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]ethanone
CID 132206844
1-[6-[(4,4-Difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]ethanone
CID 132207399
1-[6-[(4,4-Difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]ethanone
CID 132207460
1-[1-[4-[(4,4-Difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]pyrazol-3-yl]ethanone
CID 132207486
1-[2-(3-Cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]ethanone
CID 139300254
1-[6-[(4,4-Difluorocyclohexyl)amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]ethanone
CID 139300482
2-chloro-N-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3-ethylpyrazol-1-yl)-6-methylpyrimidin-4-amine;5-ethyl-1H-pyrazole
CID 158723206
2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyridine-4-carbaldehyde;N-(4,4-difluorocyclohexyl)-4-(difluoromethyl)-6-(3-methylpyrazol-1-yl)pyridin-2-amine
CID 158913695
1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carbaldehyde;N-(4,4-difluorocyclohexyl)-2-[3-(difluoromethyl)-4-methylpyrazol-1-yl]-6-methylpyrimidin-4-amine
CID 160785197
1-[4-[(4,4-Difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carbonitrile;1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carboxamide
CID 161430275
4,4-difluorocyclohexan-1-amine;1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-5-methylpyrazole-3-carbaldehyde;N-(4,4-difluorocyclohexyl)-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-6-methylpyrimidin-4-amine
CID 161619035

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]ethanone;N-(4,4-difluorocyclohexyl)-6-(1,1-difluoroethyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine?
The IUPAC name of 1-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]ethanone;N-(4,4-difluorocyclohexyl)-6-(1,1-difluoroethyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine (CID 160707357) is 1-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]ethanone;N-(4,4-difluorocyclohexyl)-6-(1,1-difluoroethyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine.
What is the SMILES notation for 1-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]ethanone;N-(4,4-difluorocyclohexyl)-6-(1,1-difluoroethyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine?
The canonical SMILES for 1-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]ethanone;N-(4,4-difluorocyclohexyl)-6-(1,1-difluoroethyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine is CC(=O)c1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(C)n2)n1.Cc1ccn(-c2nc(NC3CCC(F)(F)CC3)cc(C(C)(F)F)n2)n1.
What is the InChIKey of 1-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]ethanone;N-(4,4-difluorocyclohexyl)-6-(1,1-difluoroethyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine?
The InChIKey is RRKACELJJXFVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F4N5.C16H19F2N5O/c1-10-5-8-25(24-10)14-22-12(15(2,17)18)9-13(23-14)21-11-3-6-16(19,20)7-4-11;1-10-5-8-23(22-10)15-20-13(11(2)24)9-14(21-15)19-12-3-6-16(17,18)7-4-12/h5,8-9,11H,3-4,6-7H2,1-2H3,(H,21,22,23);5,8-9,12H,3-4,6-7H2,1-2H3,(H,19,20,21).
What are the key properties of 1-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]ethanone;N-(4,4-difluorocyclohexyl)-6-(1,1-difluoroethyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine?
1-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]ethanone;N-(4,4-difluorocyclohexyl)-6-(1,1-difluoroethyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine has a molecular weight of 692.71 g/mol, XLogP of 7.24, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]ethanone;N-(4,4-difluorocyclohexyl)-6-(1,1-difluoroethyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine is sourced from PubChem (CID 160707357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).