2-[[4-[3-methyl-6-[(4-methylphenyl)methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methyl]phenol

C32H34N6O — CID 46132794

About 2-[[4-[3-methyl-6-[(4-methylphenyl)methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methyl]phenol

2-[[4-[3-methyl-6-[(4-methylphenyl)methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methyl]phenol (PubChem CID 46132794) has the molecular formula C32H34N6O and a molecular weight of 518.67 g/mol. Its IUPAC name is 2-[[4-[3-methyl-6-[(4-methylphenyl)methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methyl]phenol.

Molecular Properties

• Compound Name: 2-[[4-[3-methyl-6-[(4-methylphenyl)methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methyl]phenol
• PubChem CID: 46132794
• Molecular Formula: C32H34N6O
• Molecular Weight: 518.67 g/mol
• Exact Mass: 518.28
• IUPAC Name: 2-[[4-[3-methyl-6-[(4-methylphenyl)methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methyl]phenol
• SMILES: Cc1ccc(Cc2nc(N3CCCN(Cc4ccccc4O)CC3)c3c(C)nn(-c4ccccc4)c3n2)cc1
• InChI: InChI=1S/C32H34N6O/c1-23-13-15-25(16-14-23)21-29-33-31(30-24(2)35-38(32(30)34-29)27-10-4-3-5-11-27)37-18-8-17-36(19-20-37)22-26-9-6-7-12-28(26)39/h3-7,9-16,39H,8,17-22H2,1-2H3
• InChIKey: ZUZRCGQHEOYIHM-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 70.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.67
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-methyl-6-[(4-methylphenyl)methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methyl]phenol?

The IUPAC name of 2-[[4-[3-methyl-6-[(4-methylphenyl)methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methyl]phenol (CID 46132794) is 2-[[4-[3-methyl-6-[(4-methylphenyl)methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methyl]phenol.

What is the SMILES notation for 2-[[4-[3-methyl-6-[(4-methylphenyl)methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methyl]phenol?

The canonical SMILES for 2-[[4-[3-methyl-6-[(4-methylphenyl)methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methyl]phenol is Cc1ccc(Cc2nc(N3CCCN(Cc4ccccc4O)CC3)c3c(C)nn(-c4ccccc4)c3n2)cc1.

What is the InChIKey of 2-[[4-[3-methyl-6-[(4-methylphenyl)methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methyl]phenol?

The InChIKey is ZUZRCGQHEOYIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N6O/c1-23-13-15-25(16-14-23)21-29-33-31(30-24(2)35-38(32(30)34-29)27-10-4-3-5-11-27)37-18-8-17-36(19-20-37)22-26-9-6-7-12-28(26)39/h3-7,9-16,39H,8,17-22H2,1-2H3.

What are the key properties of 2-[[4-[3-methyl-6-[(4-methylphenyl)methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methyl]phenol?

2-[[4-[3-methyl-6-[(4-methylphenyl)methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methyl]phenol has a molecular weight of 518.67 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[3-methyl-6-[(4-methylphenyl)methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methyl]phenol is sourced from PubChem (CID 46132794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).