2-[4-[[(9-cyclopentyl-2-piperazin-1-ylpurin-6-yl)amino]methyl]phenyl]phenol

C27H31N7O — CID 118590066

IUPAC2-[4-[[(9-cyclopentyl-2-piperazin-1-ylpurin-6-yl)amino]methyl]phenyl]phenol
SMILESOc1ccccc1-c1ccc(CNc2nc(N3CCNCC3)nc3c2ncn3C2CCCC2)cc1
InChIInChI=1S/C27H31N7O/c35-23-8-4-3-7-22(23)20-11-9-19(10-12-20)17-29-25-24-26(34(18-30-24)21-5-1-2-6-21)32-27(31-25)33-15-13-28-14-16-33/h3-4,7-12,18,21,28,35H,1-2,5-6,13-17H2,(H,29,31,32)
InChIKeyHGFBFACLGVWLTC-UHFFFAOYSA-N
MW469.59 g/mol
LogP4.34
Rot. Bonds6

About 2-[4-[[(9-cyclopentyl-2-piperazin-1-ylpurin-6-yl)amino]methyl]phenyl]phenol

2-[4-[[(9-cyclopentyl-2-piperazin-1-ylpurin-6-yl)amino]methyl]phenyl]phenol (PubChem CID 118590066) has the molecular formula C27H31N7O and a molecular weight of 469.59 g/mol. Its IUPAC name is 2-[4-[[(9-cyclopentyl-2-piperazin-1-ylpurin-6-yl)amino]methyl]phenyl]phenol.

Molecular Properties

Compound Name2-[4-[[(9-cyclopentyl-2-piperazin-1-ylpurin-6-yl)amino]methyl]phenyl]phenol
PubChem CID118590066
Molecular FormulaC27H31N7O
Molecular Weight469.59 g/mol
Exact Mass469.26
IUPAC Name2-[4-[[(9-cyclopentyl-2-piperazin-1-ylpurin-6-yl)amino]methyl]phenyl]phenol
SMILESOc1ccccc1-c1ccc(CNc2nc(N3CCNCC3)nc3c2ncn3C2CCCC2)cc1
InChIInChI=1S/C27H31N7O/c35-23-8-4-3-7-22(23)20-11-9-19(10-12-20)17-29-25-24-26(34(18-30-24)21-5-1-2-6-21)32-27(31-25)33-15-13-28-14-16-33/h3-4,7-12,18,21,28,35H,1-2,5-6,13-17H2,(H,29,31,32)
InChIKeyHGFBFACLGVWLTC-UHFFFAOYSA-N
XLogP4.34
TPSA91.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[4-[[(9-cyclopentyl-2-piperazin-1-ylpurin-6-yl)amino]methyl]phenyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(9-cyclopentyl-2-piperazin-1-ylpurin-6-yl)amino]methyl]phenyl]phenol?
The IUPAC name of 2-[4-[[(9-cyclopentyl-2-piperazin-1-ylpurin-6-yl)amino]methyl]phenyl]phenol (CID 118590066) is 2-[4-[[(9-cyclopentyl-2-piperazin-1-ylpurin-6-yl)amino]methyl]phenyl]phenol.
What is the SMILES notation for 2-[4-[[(9-cyclopentyl-2-piperazin-1-ylpurin-6-yl)amino]methyl]phenyl]phenol?
The canonical SMILES for 2-[4-[[(9-cyclopentyl-2-piperazin-1-ylpurin-6-yl)amino]methyl]phenyl]phenol is Oc1ccccc1-c1ccc(CNc2nc(N3CCNCC3)nc3c2ncn3C2CCCC2)cc1.
What is the InChIKey of 2-[4-[[(9-cyclopentyl-2-piperazin-1-ylpurin-6-yl)amino]methyl]phenyl]phenol?
The InChIKey is HGFBFACLGVWLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O/c35-23-8-4-3-7-22(23)20-11-9-19(10-12-20)17-29-25-24-26(34(18-30-24)21-5-1-2-6-21)32-27(31-25)33-15-13-28-14-16-33/h3-4,7-12,18,21,28,35H,1-2,5-6,13-17H2,(H,29,31,32).
What are the key properties of 2-[4-[[(9-cyclopentyl-2-piperazin-1-ylpurin-6-yl)amino]methyl]phenyl]phenol?
2-[4-[[(9-cyclopentyl-2-piperazin-1-ylpurin-6-yl)amino]methyl]phenyl]phenol has a molecular weight of 469.59 g/mol, XLogP of 4.34, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(9-cyclopentyl-2-piperazin-1-ylpurin-6-yl)amino]methyl]phenyl]phenol is sourced from PubChem (CID 118590066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).