3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N,N-dimethyl-8-propan-2-ylpurin-6-amine

C23H31N5O2 — CID 18473583

IUPAC3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N,N-dimethyl-8-propan-2-ylpurin-6-amine
SMILESCOc1ccc(Cn2cnc(N(C)C)c3nc(C(C)C)nc2-3)cc1OC1CCCC1
InChIInChI=1S/C23H31N5O2/c1-15(2)21-25-20-22(27(3)4)24-14-28(23(20)26-21)13-16-10-11-18(29-5)19(12-16)30-17-8-6-7-9-17/h10-12,14-15,17H,6-9,13H2,1-5H3
InChIKeyJBMXYVCAOVZOJR-UHFFFAOYSA-N
MW409.53 g/mol
LogP4.35
Rot. Bonds7

About 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N,N-dimethyl-8-propan-2-ylpurin-6-amine

3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N,N-dimethyl-8-propan-2-ylpurin-6-amine (PubChem CID 18473583) has the molecular formula C23H31N5O2 and a molecular weight of 409.53 g/mol. Its IUPAC name is 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N,N-dimethyl-8-propan-2-ylpurin-6-amine.

Molecular Properties

Compound Name3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N,N-dimethyl-8-propan-2-ylpurin-6-amine
PubChem CID18473583
Molecular FormulaC23H31N5O2
Molecular Weight409.53 g/mol
Exact Mass409.25
IUPAC Name3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N,N-dimethyl-8-propan-2-ylpurin-6-amine
SMILESCOc1ccc(Cn2cnc(N(C)C)c3nc(C(C)C)nc2-3)cc1OC1CCCC1
InChIInChI=1S/C23H31N5O2/c1-15(2)21-25-20-22(27(3)4)24-14-28(23(20)26-21)13-16-10-11-18(29-5)19(12-16)30-17-8-6-7-9-17/h10-12,14-15,17H,6-9,13H2,1-5H3
InChIKeyJBMXYVCAOVZOJR-UHFFFAOYSA-N
XLogP4.35
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N,N-dimethyl-8-propan-2-ylpurin-6-amine with MolForge

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

Launch Full Analysis

Related Compounds

3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-propan-2-ylpurine
CID 70030770
3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-propan-2-yl-7H-purin-6-imine
CID 135523714
3-[(3-cyclopentyloxy-4-methylphenyl)methyl]-8-propan-2-yl-7H-purin-6-one
CID 59060278
3-(3-cyclopentyloxy-4-methoxyphenyl)-2-methylpropanenitrile
CID 70064225
3-(3-cyclopentyloxy-4-methoxyphenyl)-N,N-dimethylpropan-1-amine
CID 170865862
3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[1-[(3,4-dimethoxyphenyl)methoxy]propan-2-yl]-7H-purin-6-imine
CID 135404359
2-[3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-6-imino-7H-purin-8-yl]propan-2-ol
CID 135449931
4-[2-(3-cyclopentyloxy-4-methoxyphenyl)-1-(2-methylpropyl)-5-pyridin-4-ylimidazol-4-yl]pyridine
CID 71721523
2-(3-cyclopentyloxy-4-methoxyphenyl)acetonitrile;hydrochloride
CID 172691211
3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[1-[(4-fluorophenyl)methoxy]propan-2-yl]-7H-purin-6-imine
CID 135517232
N'-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N'-[(3,4-dimethoxyphenyl)methyl]-N,N-diethylpropane-1,3-diamine
CID 110194299
N-[1-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]piperidin-4-yl]-2-methylpyridin-4-amine
CID 67197649

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N,N-dimethyl-8-propan-2-ylpurin-6-amine?
The IUPAC name of 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N,N-dimethyl-8-propan-2-ylpurin-6-amine (CID 18473583) is 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N,N-dimethyl-8-propan-2-ylpurin-6-amine.
What is the SMILES notation for 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N,N-dimethyl-8-propan-2-ylpurin-6-amine?
The canonical SMILES for 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N,N-dimethyl-8-propan-2-ylpurin-6-amine is COc1ccc(Cn2cnc(N(C)C)c3nc(C(C)C)nc2-3)cc1OC1CCCC1.
What is the InChIKey of 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N,N-dimethyl-8-propan-2-ylpurin-6-amine?
The InChIKey is JBMXYVCAOVZOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2/c1-15(2)21-25-20-22(27(3)4)24-14-28(23(20)26-21)13-16-10-11-18(29-5)19(12-16)30-17-8-6-7-9-17/h10-12,14-15,17H,6-9,13H2,1-5H3.
What are the key properties of 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N,N-dimethyl-8-propan-2-ylpurin-6-amine?
3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N,N-dimethyl-8-propan-2-ylpurin-6-amine has a molecular weight of 409.53 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N,N-dimethyl-8-propan-2-ylpurin-6-amine is sourced from PubChem (CID 18473583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).