9-(3,5-dimethylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-phenylpurine-2,8-diamine

C30H32N8 — CID 71453678

IUPAC9-(3,5-dimethylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-phenylpurine-2,8-diamine
SMILESCc1cc(C)cc(-n2c(Nc3ccccc3)nc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)c1
InChIInChI=1S/C30H32N8/c1-21-17-22(2)19-26(18-21)38-28-27(34-30(38)33-23-7-5-4-6-8-23)20-31-29(35-28)32-24-9-11-25(12-10-24)37-15-13-36(3)14-16-37/h4-12,17-20H,13-16H2,1-3H3,(H,33,34)(H,31,32,35)
InChIKeyAIQDQGZKQMGGGZ-UHFFFAOYSA-N
MW504.64 g/mol
LogP5.67
Rot. Bonds6

About 9-(3,5-dimethylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-phenylpurine-2,8-diamine

9-(3,5-dimethylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-phenylpurine-2,8-diamine (PubChem CID 71453678) has the molecular formula C30H32N8 and a molecular weight of 504.64 g/mol. Its IUPAC name is 9-(3,5-dimethylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-phenylpurine-2,8-diamine.

Molecular Properties

Compound Name9-(3,5-dimethylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-phenylpurine-2,8-diamine
PubChem CID71453678
Molecular FormulaC30H32N8
Molecular Weight504.64 g/mol
Exact Mass504.27
IUPAC Name9-(3,5-dimethylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-phenylpurine-2,8-diamine
SMILESCc1cc(C)cc(-n2c(Nc3ccccc3)nc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)c1
InChIInChI=1S/C30H32N8/c1-21-17-22(2)19-26(18-21)38-28-27(34-30(38)33-23-7-5-4-6-8-23)20-31-29(35-28)32-24-9-11-25(12-10-24)37-15-13-36(3)14-16-37/h4-12,17-20H,13-16H2,1-3H3,(H,33,34)(H,31,32,35)
InChIKeyAIQDQGZKQMGGGZ-UHFFFAOYSA-N
XLogP5.67
TPSA74.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.64
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(3,5-dimethylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-phenylpurine-2,8-diamine?
The IUPAC name of 9-(3,5-dimethylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-phenylpurine-2,8-diamine (CID 71453678) is 9-(3,5-dimethylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-phenylpurine-2,8-diamine.
What is the SMILES notation for 9-(3,5-dimethylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-phenylpurine-2,8-diamine?
The canonical SMILES for 9-(3,5-dimethylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-phenylpurine-2,8-diamine is Cc1cc(C)cc(-n2c(Nc3ccccc3)nc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)c1.
What is the InChIKey of 9-(3,5-dimethylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-phenylpurine-2,8-diamine?
The InChIKey is AIQDQGZKQMGGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N8/c1-21-17-22(2)19-26(18-21)38-28-27(34-30(38)33-23-7-5-4-6-8-23)20-31-29(35-28)32-24-9-11-25(12-10-24)37-15-13-36(3)14-16-37/h4-12,17-20H,13-16H2,1-3H3,(H,33,34)(H,31,32,35).
What are the key properties of 9-(3,5-dimethylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-phenylpurine-2,8-diamine?
9-(3,5-dimethylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-phenylpurine-2,8-diamine has a molecular weight of 504.64 g/mol, XLogP of 5.67, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,5-dimethylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-phenylpurine-2,8-diamine is sourced from PubChem (CID 71453678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).