N-[4-[4-(2,3-dimethylphenyl)-2-methylpiperazin-1-yl]butyl]-N,2-dimethyl-8,9-diphenylpurin-6-amine;hydrochloride

C36H44ClN7 — CID 52938661

IUPACN-[4-[4-(2,3-dimethylphenyl)-2-methylpiperazin-1-yl]butyl]-N,2-dimethyl-8,9-diphenylpurin-6-amine;hydrochloride
SMILESCc1nc(N(C)CCCCN2CCN(c3cccc(C)c3C)CC2C)c2nc(-c3ccccc3)n(-c3ccccc3)c2n1.Cl
InChIInChI=1S/C36H43N7.ClH/c1-26-15-14-20-32(28(26)3)42-24-23-41(27(2)25-42)22-13-12-21-40(5)35-33-36(38-29(4)37-35)43(31-18-10-7-11-19-31)34(39-33)30-16-8-6-9-17-30;/h6-11,14-20,27H,12-13,21-25H2,1-5H3;1H
InChIKeyMAGFWCRPYJSZRE-UHFFFAOYSA-N
MW610.25 g/mol
LogP7.26
Rot. Bonds9

About N-[4-[4-(2,3-dimethylphenyl)-2-methylpiperazin-1-yl]butyl]-N,2-dimethyl-8,9-diphenylpurin-6-amine;hydrochloride

N-[4-[4-(2,3-dimethylphenyl)-2-methylpiperazin-1-yl]butyl]-N,2-dimethyl-8,9-diphenylpurin-6-amine;hydrochloride (PubChem CID 52938661) has the molecular formula C36H44ClN7 and a molecular weight of 610.25 g/mol. Its IUPAC name is N-[4-[4-(2,3-dimethylphenyl)-2-methylpiperazin-1-yl]butyl]-N,2-dimethyl-8,9-diphenylpurin-6-amine;hydrochloride.

Molecular Properties

Compound NameN-[4-[4-(2,3-dimethylphenyl)-2-methylpiperazin-1-yl]butyl]-N,2-dimethyl-8,9-diphenylpurin-6-amine;hydrochloride
PubChem CID52938661
Molecular FormulaC36H44ClN7
Molecular Weight610.25 g/mol
Exact Mass609.33
IUPAC NameN-[4-[4-(2,3-dimethylphenyl)-2-methylpiperazin-1-yl]butyl]-N,2-dimethyl-8,9-diphenylpurin-6-amine;hydrochloride
SMILESCc1nc(N(C)CCCCN2CCN(c3cccc(C)c3C)CC2C)c2nc(-c3ccccc3)n(-c3ccccc3)c2n1.Cl
InChIInChI=1S/C36H43N7.ClH/c1-26-15-14-20-32(28(26)3)42-24-23-41(27(2)25-42)22-13-12-21-40(5)35-33-36(38-29(4)37-35)43(31-18-10-7-11-19-31)34(39-33)30-16-8-6-9-17-30;/h6-11,14-20,27H,12-13,21-25H2,1-5H3;1H
InChIKeyMAGFWCRPYJSZRE-UHFFFAOYSA-N
XLogP7.26
TPSA53.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.25
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 N-[4-[4-(2,3-dimethylphenyl)-2-methylpiperazin-1-yl]butyl]-N,2-dimethyl-8,9-diphenylpurin-6-amine;hydrochloride?
The IUPAC name of N-[4-[4-(2,3-dimethylphenyl)-2-methylpiperazin-1-yl]butyl]-N,2-dimethyl-8,9-diphenylpurin-6-amine;hydrochloride (CID 52938661) is N-[4-[4-(2,3-dimethylphenyl)-2-methylpiperazin-1-yl]butyl]-N,2-dimethyl-8,9-diphenylpurin-6-amine;hydrochloride.
What is the SMILES notation for N-[4-[4-(2,3-dimethylphenyl)-2-methylpiperazin-1-yl]butyl]-N,2-dimethyl-8,9-diphenylpurin-6-amine;hydrochloride?
The canonical SMILES for N-[4-[4-(2,3-dimethylphenyl)-2-methylpiperazin-1-yl]butyl]-N,2-dimethyl-8,9-diphenylpurin-6-amine;hydrochloride is Cc1nc(N(C)CCCCN2CCN(c3cccc(C)c3C)CC2C)c2nc(-c3ccccc3)n(-c3ccccc3)c2n1.Cl.
What is the InChIKey of N-[4-[4-(2,3-dimethylphenyl)-2-methylpiperazin-1-yl]butyl]-N,2-dimethyl-8,9-diphenylpurin-6-amine;hydrochloride?
The InChIKey is MAGFWCRPYJSZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N7.ClH/c1-26-15-14-20-32(28(26)3)42-24-23-41(27(2)25-42)22-13-12-21-40(5)35-33-36(38-29(4)37-35)43(31-18-10-7-11-19-31)34(39-33)30-16-8-6-9-17-30;/h6-11,14-20,27H,12-13,21-25H2,1-5H3;1H.
What are the key properties of N-[4-[4-(2,3-dimethylphenyl)-2-methylpiperazin-1-yl]butyl]-N,2-dimethyl-8,9-diphenylpurin-6-amine;hydrochloride?
N-[4-[4-(2,3-dimethylphenyl)-2-methylpiperazin-1-yl]butyl]-N,2-dimethyl-8,9-diphenylpurin-6-amine;hydrochloride has a molecular weight of 610.25 g/mol, XLogP of 7.26, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2,3-dimethylphenyl)-2-methylpiperazin-1-yl]butyl]-N,2-dimethyl-8,9-diphenylpurin-6-amine;hydrochloride is sourced from PubChem (CID 52938661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).