[1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)-4-methylpyrazol-1-yl]-6-methylpyrimidin-4-amine

C32H41F5N10O — CID 158548425

About [1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)-4-methylpyrazol-1-yl]-6-methylpyrimidin-4-amine

[1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)-4-methylpyrazol-1-yl]-6-methylpyrimidin-4-amine (PubChem CID 158548425) has the molecular formula C32H41F5N10O and a molecular weight of 676.74 g/mol. Its IUPAC name is [1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)-4-methylpyrazol-1-yl]-6-methylpyrimidin-4-amine.

Molecular Properties

• Compound Name: [1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)-4-methylpyrazol-1-yl]-6-methylpyrimidin-4-amine
• PubChem CID: 158548425
• Molecular Formula: C32H41F5N10O
• Molecular Weight: 676.74 g/mol
• Exact Mass: 676.34
• IUPAC Name: [1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)-4-methylpyrazol-1-yl]-6-methylpyrimidin-4-amine
• SMILES: Cc1cc(NC2CCC(F)(F)CC2)nc(-n2cc(C)c(CF)n2)n1.Cc1cc(NC2CCC(F)(F)CC2)nc(-n2cc(C)c(CO)n2)n1
• InChI: InChI=1S/C16H20F3N5.C16H21F2N5O/c1-10-9-24(23-13(10)8-17)15-20-11(2)7-14(22-15)21-12-3-5-16(18,19)6-4-12;1-10-8-23(22-13(10)9-24)15-19-11(2)7-14(21-15)20-12-3-5-16(17,18)6-4-12/h7,9,12H,3-6,8H2,1-2H3,(H,20,21,22);7-8,12,24H,3-6,9H2,1-2H3,(H,19,20,21)
• InChIKey: HPKMROJFORNUCA-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 131.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	676.74
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)-4-methylpyrazol-1-yl]-6-methylpyrimidin-4-amine?

The IUPAC name of [1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)-4-methylpyrazol-1-yl]-6-methylpyrimidin-4-amine (CID 158548425) is [1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)-4-methylpyrazol-1-yl]-6-methylpyrimidin-4-amine.

What is the SMILES notation for [1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)-4-methylpyrazol-1-yl]-6-methylpyrimidin-4-amine?

The canonical SMILES for [1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)-4-methylpyrazol-1-yl]-6-methylpyrimidin-4-amine is Cc1cc(NC2CCC(F)(F)CC2)nc(-n2cc(C)c(CF)n2)n1.Cc1cc(NC2CCC(F)(F)CC2)nc(-n2cc(C)c(CO)n2)n1.

What is the InChIKey of [1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)-4-methylpyrazol-1-yl]-6-methylpyrimidin-4-amine?

The InChIKey is HPKMROJFORNUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N5.C16H21F2N5O/c1-10-9-24(23-13(10)8-17)15-20-11(2)7-14(22-15)21-12-3-5-16(18,19)6-4-12;1-10-8-23(22-13(10)9-24)15-19-11(2)7-14(21-15)20-12-3-5-16(17,18)6-4-12/h7,9,12H,3-6,8H2,1-2H3,(H,20,21,22);7-8,12,24H,3-6,9H2,1-2H3,(H,19,20,21).

What are the key properties of [1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)-4-methylpyrazol-1-yl]-6-methylpyrimidin-4-amine?

[1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)-4-methylpyrazol-1-yl]-6-methylpyrimidin-4-amine has a molecular weight of 676.74 g/mol, XLogP of 6.50, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)-4-methylpyrazol-1-yl]-6-methylpyrimidin-4-amine is sourced from PubChem (CID 158548425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).