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

C32H38F6N10O — CID 160785197

About 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

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 (PubChem CID 160785197) has the molecular formula C32H38F6N10O and a molecular weight of 692.71 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 160785197
• Molecular Formula: C32H38F6N10O
• Molecular Weight: 692.71 g/mol
• Exact Mass: 692.31
• IUPAC Name: 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
• SMILES: Cc1cc(NC2CCC(F)(F)CC2)nc(-n2cc(C)c(C(F)F)n2)n1.Cc1cc(NC2CCC(F)(F)CC2)nc(-n2cc(C)c(C=O)n2)n1
• InChI: InChI=1S/C16H19F4N5.C16H19F2N5O/c1-9-8-25(24-13(9)14(17)18)15-21-10(2)7-12(23-15)22-11-3-5-16(19,20)6-4-11;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/h7-8,11,14H,3-6H2,1-2H3,(H,21,22,23);7-9,12H,3-6H2,1-2H3,(H,19,20,21)
• InChIKey: SBCMMKDPHCTMMP-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 128.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	692.71
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1cc(NC2CCC(F)(F)CC2)nc(-n2cc(C)c(C(F)F)n2)n1.Cc1cc(NC2CCC(F)(F)CC2)nc(-n2cc(C)c(C=O)n2)n1.

What is the InChIKey of 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?

The InChIKey is SBCMMKDPHCTMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F4N5.C16H19F2N5O/c1-9-8-25(24-13(9)14(17)18)15-21-10(2)7-12(23-15)22-11-3-5-16(19,20)6-4-11;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/h7-8,11,14H,3-6H2,1-2H3,(H,21,22,23);7-9,12H,3-6H2,1-2H3,(H,19,20,21).

What are the key properties of 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?

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 has a molecular weight of 692.71 g/mol, XLogP of 7.29, 8 rotatable bonds, 2 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-methylpyrazole-3-carbaldehyde;N-(4,4-difluorocyclohexyl)-2-[3-(difluoromethyl)-4-methylpyrazol-1-yl]-6-methylpyrimidin-4-amine is sourced from PubChem (CID 160785197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).