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

C32H38F4N12O — CID 161430275

IUPAC1-[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
SMILESCc1cc(NC2CCC(F)(F)CC2)nc(-n2cc(C)c(C#N)n2)n1.Cc1cc(NC2CCC(F)(F)CC2)nc(-n2cc(C)c(C(N)=O)n2)n1
InChIInChI=1S/C16H20F2N6O.C16H18F2N6/c1-9-8-24(23-13(9)14(19)25)15-20-10(2)7-12(22-15)21-11-3-5-16(17,18)6-4-11;1-10-9-24(23-13(10)8-19)15-20-11(2)7-14(22-15)21-12-3-5-16(17,18)6-4-12/h7-8,11H,3-6H2,1-2H3,(H2,19,25)(H,20,21,22);7,9,12H,3-6H2,1-2H3,(H,20,21,22)
InChIKeyVXXMQBBOEIIJSP-UHFFFAOYSA-N
MW682.73 g/mol
LogP5.51
Rot. Bonds7

About 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

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 (PubChem CID 161430275) has the molecular formula C32H38F4N12O and a molecular weight of 682.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID161430275
Molecular FormulaC32H38F4N12O
Molecular Weight682.73 g/mol
Exact Mass682.32
IUPAC Name1-[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
SMILESCc1cc(NC2CCC(F)(F)CC2)nc(-n2cc(C)c(C#N)n2)n1.Cc1cc(NC2CCC(F)(F)CC2)nc(-n2cc(C)c(C(N)=O)n2)n1
InChIInChI=1S/C16H20F2N6O.C16H18F2N6/c1-9-8-24(23-13(9)14(19)25)15-20-10(2)7-12(22-15)21-11-3-5-16(17,18)6-4-11;1-10-9-24(23-13(10)8-19)15-20-11(2)7-14(22-15)21-12-3-5-16(17,18)6-4-12/h7-8,11H,3-6H2,1-2H3,(H2,19,25)(H,20,21,22);7,9,12H,3-6H2,1-2H3,(H,20,21,22)
InChIKeyVXXMQBBOEIIJSP-UHFFFAOYSA-N
XLogP5.51
TPSA178.14 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500682.73
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Related Compounds

1-[4-[(4,4-Difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carboxamide
CID 139300468
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(NC2CCC(F)(F)CC2)nc(-n2cc(C)c(C#N)n2)n1.Cc1cc(NC2CCC(F)(F)CC2)nc(-n2cc(C)c(C(N)=O)n2)n1.
What is the InChIKey of 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?
The InChIKey is VXXMQBBOEIIJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N6O.C16H18F2N6/c1-9-8-24(23-13(9)14(19)25)15-20-10(2)7-12(22-15)21-11-3-5-16(17,18)6-4-11;1-10-9-24(23-13(10)8-19)15-20-11(2)7-14(22-15)21-12-3-5-16(17,18)6-4-12/h7-8,11H,3-6H2,1-2H3,(H2,19,25)(H,20,21,22);7,9,12H,3-6H2,1-2H3,(H,20,21,22).
What are the key properties of 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?
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 has a molecular weight of 682.73 g/mol, XLogP of 5.51, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161430275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).