3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-propan-2-yl-7H-purin-6-imine

C21H27N5O2 — CID 135523714

IUPAC3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-propan-2-yl-7H-purin-6-imine
SMILES[H]/N=c1\ncn(Cc2ccc(OC)c(OC3CCCC3)c2)c2nc(C(C)C)[nH]c12
InChIInChI=1S/C21H27N5O2/c1-13(2)20-24-18-19(22)23-12-26(21(18)25-20)11-14-8-9-16(27-3)17(10-14)28-15-6-4-5-7-15/h8-10,12-13,15,22H,4-7,11H2,1-3H3,(H,24,25)/b22-19-
InChIKeyOYJFXAVQPKHYLT-QOCHGBHMSA-N
MW381.48 g/mol
LogP3.74
Rot. Bonds6

About 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-propan-2-yl-7H-purin-6-imine

3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-propan-2-yl-7H-purin-6-imine (PubChem CID 135523714) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-propan-2-yl-7H-purin-6-imine.

Molecular Properties

Compound Name3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-propan-2-yl-7H-purin-6-imine
PubChem CID135523714
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-propan-2-yl-7H-purin-6-imine
SMILES[H]/N=c1\ncn(Cc2ccc(OC)c(OC3CCCC3)c2)c2nc(C(C)C)[nH]c12
InChIInChI=1S/C21H27N5O2/c1-13(2)20-24-18-19(22)23-12-26(21(18)25-20)11-14-8-9-16(27-3)17(10-14)28-15-6-4-5-7-15/h8-10,12-13,15,22H,4-7,11H2,1-3H3,(H,24,25)/b22-19-
InChIKeyOYJFXAVQPKHYLT-QOCHGBHMSA-N
XLogP3.74
TPSA88.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[1-[(3,4-dimethoxyphenyl)methoxy]propan-2-yl]-7H-purin-6-imine
CID 135404359
3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[1-[(4-fluorophenyl)methoxy]propan-2-yl]-7H-purin-6-imine
CID 135517232
2-[3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-6-imino-7H-purin-8-yl]propan-2-ol
CID 135449931
3-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-8-propan-2-yl-7H-purin-6-imine;hydrochloride
CID 135815292
3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[2-[(4-fluorophenyl)methoxy]propan-2-yl]-7H-purin-6-imine
CID 135481044
3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[2-(thiophen-3-ylmethoxy)propan-2-yl]-7H-purin-6-imine
CID 135440182
3-[(3-cyclopentyloxy-4-methylphenyl)methyl]-8-propan-2-yl-7H-purin-6-one
CID 59060278
3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N,N-dimethyl-8-propan-2-ylpurin-6-amine
CID 18473583
3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-propan-2-ylpurine
CID 70030770
3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-7H-purine-2,6-dithione
CID 18473623
N-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-cyclopropyl-3-propyl-7H-purin-6-imine;hydrochloride
CID 135592805
2-(3-cyclobutyloxy-4-methoxyphenyl)ethanol
CID 117318425

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-propan-2-yl-7H-purin-6-imine?
The IUPAC name of 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-propan-2-yl-7H-purin-6-imine (CID 135523714) is 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-propan-2-yl-7H-purin-6-imine.
What is the SMILES notation for 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-propan-2-yl-7H-purin-6-imine?
The canonical SMILES for 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-propan-2-yl-7H-purin-6-imine is [H]/N=c1\ncn(Cc2ccc(OC)c(OC3CCCC3)c2)c2nc(C(C)C)[nH]c12.
What is the InChIKey of 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-propan-2-yl-7H-purin-6-imine?
The InChIKey is OYJFXAVQPKHYLT-QOCHGBHMSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-13(2)20-24-18-19(22)23-12-26(21(18)25-20)11-14-8-9-16(27-3)17(10-14)28-15-6-4-5-7-15/h8-10,12-13,15,22H,4-7,11H2,1-3H3,(H,24,25)/b22-19-.
What are the key properties of 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-propan-2-yl-7H-purin-6-imine?
3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-propan-2-yl-7H-purin-6-imine has a molecular weight of 381.48 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-propan-2-yl-7H-purin-6-imine is sourced from PubChem (CID 135523714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).