7-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-(3-methylphenyl)-6-[(2,3,4-trimethylcyclohexyl)amino]purine-2-carbaldehyde;methanol

C32H39F2N5O2 — CID 144677965

About 7-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-(3-methylphenyl)-6-[(2,3,4-trimethylcyclohexyl)amino]purine-2-carbaldehyde;methanol

7-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-(3-methylphenyl)-6-[(2,3,4-trimethylcyclohexyl)amino]purine-2-carbaldehyde;methanol (PubChem CID 144677965) has the molecular formula C32H39F2N5O2 and a molecular weight of 563.69 g/mol. Its IUPAC name is 7-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-(3-methylphenyl)-6-[(2,3,4-trimethylcyclohexyl)amino]purine-2-carbaldehyde;methanol.

Molecular Properties

• Compound Name: 7-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-(3-methylphenyl)-6-[(2,3,4-trimethylcyclohexyl)amino]purine-2-carbaldehyde;methanol
• PubChem CID: 144677965
• Molecular Formula: C32H39F2N5O2
• Molecular Weight: 563.69 g/mol
• Exact Mass: 563.31
• IUPAC Name: 7-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-(3-methylphenyl)-6-[(2,3,4-trimethylcyclohexyl)amino]purine-2-carbaldehyde;methanol
• SMILES: CO.Cc1cccc(-c2nc3nc(C=O)nc(NC4CCC(C)C(C)C4C)c3n2Cc2ccc(C(C)(F)F)cc2)c1
• InChI: InChI=1S/C31H35F2N5O.CH4O/c1-18-7-6-8-23(15-18)30-37-29-27(38(30)16-22-10-12-24(13-11-22)31(5,32)33)28(35-26(17-39)36-29)34-25-14-9-19(2)20(3)21(25)4;1-2/h6-8,10-13,15,17,19-21,25H,9,14,16H2,1-5H3,(H,34,35,36);2H,1H3
• InChIKey: WEVCJTYUGGYSDZ-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 92.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.69
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-(3-methylphenyl)-6-[(2,3,4-trimethylcyclohexyl)amino]purine-2-carbaldehyde;methanol?

The IUPAC name of 7-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-(3-methylphenyl)-6-[(2,3,4-trimethylcyclohexyl)amino]purine-2-carbaldehyde;methanol (CID 144677965) is 7-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-(3-methylphenyl)-6-[(2,3,4-trimethylcyclohexyl)amino]purine-2-carbaldehyde;methanol.

What is the SMILES notation for 7-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-(3-methylphenyl)-6-[(2,3,4-trimethylcyclohexyl)amino]purine-2-carbaldehyde;methanol?

The canonical SMILES for 7-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-(3-methylphenyl)-6-[(2,3,4-trimethylcyclohexyl)amino]purine-2-carbaldehyde;methanol is CO.Cc1cccc(-c2nc3nc(C=O)nc(NC4CCC(C)C(C)C4C)c3n2Cc2ccc(C(C)(F)F)cc2)c1.

What is the InChIKey of 7-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-(3-methylphenyl)-6-[(2,3,4-trimethylcyclohexyl)amino]purine-2-carbaldehyde;methanol?

The InChIKey is WEVCJTYUGGYSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F2N5O.CH4O/c1-18-7-6-8-23(15-18)30-37-29-27(38(30)16-22-10-12-24(13-11-22)31(5,32)33)28(35-26(17-39)36-29)34-25-14-9-19(2)20(3)21(25)4;1-2/h6-8,10-13,15,17,19-21,25H,9,14,16H2,1-5H3,(H,34,35,36);2H,1H3.

What are the key properties of 7-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-(3-methylphenyl)-6-[(2,3,4-trimethylcyclohexyl)amino]purine-2-carbaldehyde;methanol?

7-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-(3-methylphenyl)-6-[(2,3,4-trimethylcyclohexyl)amino]purine-2-carbaldehyde;methanol has a molecular weight of 563.69 g/mol, XLogP of 6.87, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-(3-methylphenyl)-6-[(2,3,4-trimethylcyclohexyl)amino]purine-2-carbaldehyde;methanol is sourced from PubChem (CID 144677965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).