9-[3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propyl]-6-phenylmethoxypurine

C27H32N6O — CID 45281108

IUPAC9-[3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propyl]-6-phenylmethoxypurine
SMILESCc1ccc(CN2CCN(CCCn3cnc4c(OCc5ccccc5)ncnc43)CC2)cc1
InChIInChI=1S/C27H32N6O/c1-22-8-10-23(11-9-22)18-32-16-14-31(15-17-32)12-5-13-33-21-30-25-26(33)28-20-29-27(25)34-19-24-6-3-2-4-7-24/h2-4,6-11,20-21H,5,12-19H2,1H3
InChIKeyPQNYXXPLCWZEIW-UHFFFAOYSA-N
MW456.59 g/mol
LogP3.92
Rot. Bonds9

About 9-[3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propyl]-6-phenylmethoxypurine

9-[3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propyl]-6-phenylmethoxypurine (PubChem CID 45281108) has the molecular formula C27H32N6O and a molecular weight of 456.59 g/mol. Its IUPAC name is 9-[3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propyl]-6-phenylmethoxypurine.

Molecular Properties

Compound Name9-[3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propyl]-6-phenylmethoxypurine
PubChem CID45281108
Molecular FormulaC27H32N6O
Molecular Weight456.59 g/mol
Exact Mass456.26
IUPAC Name9-[3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propyl]-6-phenylmethoxypurine
SMILESCc1ccc(CN2CCN(CCCn3cnc4c(OCc5ccccc5)ncnc43)CC2)cc1
InChIInChI=1S/C27H32N6O/c1-22-8-10-23(11-9-22)18-32-16-14-31(15-17-32)12-5-13-33-21-30-25-26(33)28-20-29-27(25)34-19-24-6-3-2-4-7-24/h2-4,6-11,20-21H,5,12-19H2,1H3
InChIKeyPQNYXXPLCWZEIW-UHFFFAOYSA-N
XLogP3.92
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-[3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propyl]-6-phenylmethoxypurine?
The IUPAC name of 9-[3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propyl]-6-phenylmethoxypurine (CID 45281108) is 9-[3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propyl]-6-phenylmethoxypurine.
What is the SMILES notation for 9-[3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propyl]-6-phenylmethoxypurine?
The canonical SMILES for 9-[3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propyl]-6-phenylmethoxypurine is Cc1ccc(CN2CCN(CCCn3cnc4c(OCc5ccccc5)ncnc43)CC2)cc1.
What is the InChIKey of 9-[3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propyl]-6-phenylmethoxypurine?
The InChIKey is PQNYXXPLCWZEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O/c1-22-8-10-23(11-9-22)18-32-16-14-31(15-17-32)12-5-13-33-21-30-25-26(33)28-20-29-27(25)34-19-24-6-3-2-4-7-24/h2-4,6-11,20-21H,5,12-19H2,1H3.
What are the key properties of 9-[3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propyl]-6-phenylmethoxypurine?
9-[3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propyl]-6-phenylmethoxypurine has a molecular weight of 456.59 g/mol, XLogP of 3.92, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propyl]-6-phenylmethoxypurine is sourced from PubChem (CID 45281108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).