1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]pyrazole-3-carbaldehyde;[1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]pyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(difluoromethyl)pyrazol-1-yl]-6-methylpyrimidin-4-amine;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]pyrazole-3-carboxylate

C62H74F10N20O4 — CID 161052005

About 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]pyrazole-3-carbaldehyde;[1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]pyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(difluoromethyl)pyrazol-1-yl]-6-methylpyrimidin-4-amine;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]pyrazole-3-carboxylate

1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]pyrazole-3-carbaldehyde;[1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]pyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(difluoromethyl)pyrazol-1-yl]-6-methylpyrimidin-4-amine;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]pyrazole-3-carboxylate (PubChem CID 161052005) has the molecular formula C62H74F10N20O4 and a molecular weight of 1353.39 g/mol. Its IUPAC name is 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]pyrazole-3-carbaldehyde;[1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]pyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(difluoromethyl)pyrazol-1-yl]-6-methylpyrimidin-4-amine;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]pyrazole-3-carboxylate.

Molecular Properties

• Compound Name: 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]pyrazole-3-carbaldehyde;[1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]pyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(difluoromethyl)pyrazol-1-yl]-6-methylpyrimidin-4-amine;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]pyrazole-3-carboxylate
• PubChem CID: 161052005
• Molecular Formula: C62H74F10N20O4
• Molecular Weight: 1353.39 g/mol
• Exact Mass: 1352.60
• IUPAC Name: 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]pyrazole-3-carbaldehyde;[1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]pyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(difluoromethyl)pyrazol-1-yl]-6-methylpyrimidin-4-amine;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]pyrazole-3-carboxylate
• SMILES: CCOC(=O)c1ccn(-c2nc(C)cc(NC3CCC(F)(F)CC3)n2)n1.Cc1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(C(F)F)n2)n1.Cc1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(C=O)n2)n1.Cc1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(CO)n2)n1
• InChI: InChI=1S/C17H21F2N5O2.C15H17F4N5.C15H19F2N5O.C15H17F2N5O/c1-3-26-15(25)13-6-9-24(23-13)16-20-11(2)10-14(22-16)21-12-4-7-17(18,19)8-5-12;1-9-8-12(21-10-2-5-15(18,19)6-3-10)22-14(20-9)24-7-4-11(23-24)13(16)17;2*1-10-8-13(19-11-2-5-15(16,17)6-3-11)20-14(18-10)22-7-4-12(9-23)21-22/h6,9-10,12H,3-5,7-8H2,1-2H3,(H,20,21,22);4,7-8,10,13H,2-3,5-6H2,1H3,(H,20,21,22);4,7-8,11,23H,2-3,5-6,9H2,1H3,(H,18,19,20);4,7-9,11H,2-3,5-6H2,1H3,(H,18,19,20)
• InChIKey: UCGKHKNVCQSLMR-UHFFFAOYSA-N
• XLogP: 12.26
• TPSA: 286.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 17
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1353.39
LogP ≤ 5	12.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

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]pyrazole-3-carbaldehyde;[1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]pyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(difluoromethyl)pyrazol-1-yl]-6-methylpyrimidin-4-amine;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]pyrazole-3-carboxylate?

The IUPAC name of 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]pyrazole-3-carbaldehyde;[1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]pyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(difluoromethyl)pyrazol-1-yl]-6-methylpyrimidin-4-amine;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]pyrazole-3-carboxylate (CID 161052005) is 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]pyrazole-3-carbaldehyde;[1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]pyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(difluoromethyl)pyrazol-1-yl]-6-methylpyrimidin-4-amine;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]pyrazole-3-carboxylate.

What is the SMILES notation for 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]pyrazole-3-carbaldehyde;[1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]pyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(difluoromethyl)pyrazol-1-yl]-6-methylpyrimidin-4-amine;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]pyrazole-3-carboxylate?

The canonical SMILES for 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]pyrazole-3-carbaldehyde;[1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]pyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(difluoromethyl)pyrazol-1-yl]-6-methylpyrimidin-4-amine;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]pyrazole-3-carboxylate is CCOC(=O)c1ccn(-c2nc(C)cc(NC3CCC(F)(F)CC3)n2)n1.Cc1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(C(F)F)n2)n1.Cc1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(C=O)n2)n1.Cc1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(CO)n2)n1.

What is the InChIKey of 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]pyrazole-3-carbaldehyde;[1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]pyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(difluoromethyl)pyrazol-1-yl]-6-methylpyrimidin-4-amine;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]pyrazole-3-carboxylate?

The InChIKey is UCGKHKNVCQSLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2N5O2.C15H17F4N5.C15H19F2N5O.C15H17F2N5O/c1-3-26-15(25)13-6-9-24(23-13)16-20-11(2)10-14(22-16)21-12-4-7-17(18,19)8-5-12;1-9-8-12(21-10-2-5-15(18,19)6-3-10)22-14(20-9)24-7-4-11(23-24)13(16)17;2*1-10-8-13(19-11-2-5-15(16,17)6-3-11)20-14(18-10)22-7-4-12(9-23)21-22/h6,9-10,12H,3-5,7-8H2,1-2H3,(H,20,21,22);4,7-8,10,13H,2-3,5-6H2,1H3,(H,20,21,22);4,7-8,11,23H,2-3,5-6,9H2,1H3,(H,18,19,20);4,7-9,11H,2-3,5-6H2,1H3,(H,18,19,20).

What are the key properties of 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]pyrazole-3-carbaldehyde;[1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]pyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(difluoromethyl)pyrazol-1-yl]-6-methylpyrimidin-4-amine;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]pyrazole-3-carboxylate?

1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]pyrazole-3-carbaldehyde;[1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]pyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(difluoromethyl)pyrazol-1-yl]-6-methylpyrimidin-4-amine;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]pyrazole-3-carboxylate has a molecular weight of 1353.39 g/mol, XLogP of 12.26, 17 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]pyrazole-3-carbaldehyde;[1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]pyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(difluoromethyl)pyrazol-1-yl]-6-methylpyrimidin-4-amine;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]pyrazole-3-carboxylate is sourced from PubChem (CID 161052005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).