9-(1,3-benzodioxol-5-yl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-8-phenylpurin-6-amine

C33H35N7O2 — CID 52939767

IUPAC9-(1,3-benzodioxol-5-yl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-8-phenylpurin-6-amine
SMILESCc1cccc(N2CCN(CCCNc3ncnc4c3nc(-c3ccccc3)n4-c3ccc4c(c3)OCO4)CC2)c1C
InChIInChI=1S/C33H35N7O2/c1-23-8-6-11-27(24(23)2)39-18-16-38(17-19-39)15-7-14-34-31-30-33(36-21-35-31)40(32(37-30)25-9-4-3-5-10-25)26-12-13-28-29(20-26)42-22-41-28/h3-6,8-13,20-21H,7,14-19,22H2,1-2H3,(H,34,35,36)
InChIKeyCBBBLFONMJOVFT-UHFFFAOYSA-N
MW561.69 g/mol
LogP5.45
Rot. Bonds8

About 9-(1,3-benzodioxol-5-yl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-8-phenylpurin-6-amine

9-(1,3-benzodioxol-5-yl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-8-phenylpurin-6-amine (PubChem CID 52939767) has the molecular formula C33H35N7O2 and a molecular weight of 561.69 g/mol. Its IUPAC name is 9-(1,3-benzodioxol-5-yl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-8-phenylpurin-6-amine.

Molecular Properties

Compound Name9-(1,3-benzodioxol-5-yl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-8-phenylpurin-6-amine
PubChem CID52939767
Molecular FormulaC33H35N7O2
Molecular Weight561.69 g/mol
Exact Mass561.29
IUPAC Name9-(1,3-benzodioxol-5-yl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-8-phenylpurin-6-amine
SMILESCc1cccc(N2CCN(CCCNc3ncnc4c3nc(-c3ccccc3)n4-c3ccc4c(c3)OCO4)CC2)c1C
InChIInChI=1S/C33H35N7O2/c1-23-8-6-11-27(24(23)2)39-18-16-38(17-19-39)15-7-14-34-31-30-33(36-21-35-31)40(32(37-30)25-9-4-3-5-10-25)26-12-13-28-29(20-26)42-22-41-28/h3-6,8-13,20-21H,7,14-19,22H2,1-2H3,(H,34,35,36)
InChIKeyCBBBLFONMJOVFT-UHFFFAOYSA-N
XLogP5.45
TPSA80.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.69
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(1,3-benzodioxol-5-yl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-8-phenylpurin-6-amine?
The IUPAC name of 9-(1,3-benzodioxol-5-yl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-8-phenylpurin-6-amine (CID 52939767) is 9-(1,3-benzodioxol-5-yl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-8-phenylpurin-6-amine.
What is the SMILES notation for 9-(1,3-benzodioxol-5-yl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-8-phenylpurin-6-amine?
The canonical SMILES for 9-(1,3-benzodioxol-5-yl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-8-phenylpurin-6-amine is Cc1cccc(N2CCN(CCCNc3ncnc4c3nc(-c3ccccc3)n4-c3ccc4c(c3)OCO4)CC2)c1C.
What is the InChIKey of 9-(1,3-benzodioxol-5-yl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-8-phenylpurin-6-amine?
The InChIKey is CBBBLFONMJOVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N7O2/c1-23-8-6-11-27(24(23)2)39-18-16-38(17-19-39)15-7-14-34-31-30-33(36-21-35-31)40(32(37-30)25-9-4-3-5-10-25)26-12-13-28-29(20-26)42-22-41-28/h3-6,8-13,20-21H,7,14-19,22H2,1-2H3,(H,34,35,36).
What are the key properties of 9-(1,3-benzodioxol-5-yl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-8-phenylpurin-6-amine?
9-(1,3-benzodioxol-5-yl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-8-phenylpurin-6-amine has a molecular weight of 561.69 g/mol, XLogP of 5.45, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1,3-benzodioxol-5-yl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-8-phenylpurin-6-amine is sourced from PubChem (CID 52939767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).