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

C34H37N7O2 — CID 52939768

IUPAC9-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-8-phenylpurin-6-amine
SMILESCc1cccc(N2CCN(CCCNc3ncnc4c3nc(-c3ccccc3)n4-c3ccc4c(c3)OCCO4)CC2)c1C
InChIInChI=1S/C34H37N7O2/c1-24-8-6-11-28(25(24)2)40-18-16-39(17-19-40)15-7-14-35-32-31-34(37-23-36-32)41(33(38-31)26-9-4-3-5-10-26)27-12-13-29-30(22-27)43-21-20-42-29/h3-6,8-13,22-23H,7,14-21H2,1-2H3,(H,35,36,37)
InChIKeyYPYMSERUEMUCCI-UHFFFAOYSA-N
MW575.72 g/mol
LogP5.49
Rot. Bonds8

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

9-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-8-phenylpurin-6-amine (PubChem CID 52939768) has the molecular formula C34H37N7O2 and a molecular weight of 575.72 g/mol. Its IUPAC name is 9-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-8-phenylpurin-6-amine.

Molecular Properties

Compound Name9-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-8-phenylpurin-6-amine
PubChem CID52939768
Molecular FormulaC34H37N7O2
Molecular Weight575.72 g/mol
Exact Mass575.30
IUPAC Name9-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-8-phenylpurin-6-amine
SMILESCc1cccc(N2CCN(CCCNc3ncnc4c3nc(-c3ccccc3)n4-c3ccc4c(c3)OCCO4)CC2)c1C
InChIInChI=1S/C34H37N7O2/c1-24-8-6-11-28(25(24)2)40-18-16-39(17-19-40)15-7-14-35-32-31-34(37-23-36-32)41(33(38-31)26-9-4-3-5-10-26)27-12-13-29-30(22-27)43-21-20-42-29/h3-6,8-13,22-23H,7,14-21H2,1-2H3,(H,35,36,37)
InChIKeyYPYMSERUEMUCCI-UHFFFAOYSA-N
XLogP5.49
TPSA80.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.72
LogP ≤ 55.49
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-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-8-phenylpurin-6-amine?
The IUPAC name of 9-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-8-phenylpurin-6-amine (CID 52939768) is 9-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-8-phenylpurin-6-amine.
What is the SMILES notation for 9-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-8-phenylpurin-6-amine?
The canonical SMILES for 9-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-8-phenylpurin-6-amine is Cc1cccc(N2CCN(CCCNc3ncnc4c3nc(-c3ccccc3)n4-c3ccc4c(c3)OCCO4)CC2)c1C.
What is the InChIKey of 9-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-8-phenylpurin-6-amine?
The InChIKey is YPYMSERUEMUCCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N7O2/c1-24-8-6-11-28(25(24)2)40-18-16-39(17-19-40)15-7-14-35-32-31-34(37-23-36-32)41(33(38-31)26-9-4-3-5-10-26)27-12-13-29-30(22-27)43-21-20-42-29/h3-6,8-13,22-23H,7,14-21H2,1-2H3,(H,35,36,37).
What are the key properties of 9-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-8-phenylpurin-6-amine?
9-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-8-phenylpurin-6-amine has a molecular weight of 575.72 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-8-phenylpurin-6-amine is sourced from PubChem (CID 52939768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).