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

C21H27N5O3 — CID 135449931

IUPAC2-[3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-6-imino-7H-purin-8-yl]propan-2-ol
SMILES[H]/N=c1\ncn(Cc2ccc(OC)c(OC3CCCC3)c2)c2nc(C(C)(C)O)[nH]c12
InChIInChI=1S/C21H27N5O3/c1-21(2,27)20-24-17-18(22)23-12-26(19(17)25-20)11-13-8-9-15(28-3)16(10-13)29-14-6-4-5-7-14/h8-10,12,14,22,27H,4-7,11H2,1-3H3,(H,24,25)/b22-18-
InChIKeyLUGRCMJDPJBSEO-PYCFMQQDSA-N
MW397.48 g/mol
LogP2.84
Rot. Bonds6

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

2-[3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-6-imino-7H-purin-8-yl]propan-2-ol (PubChem CID 135449931) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is 2-[3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-6-imino-7H-purin-8-yl]propan-2-ol.

Molecular Properties

Compound Name2-[3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-6-imino-7H-purin-8-yl]propan-2-ol
PubChem CID135449931
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Name2-[3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-6-imino-7H-purin-8-yl]propan-2-ol
SMILES[H]/N=c1\ncn(Cc2ccc(OC)c(OC3CCCC3)c2)c2nc(C(C)(C)O)[nH]c12
InChIInChI=1S/C21H27N5O3/c1-21(2,27)20-24-17-18(22)23-12-26(19(17)25-20)11-13-8-9-15(28-3)16(10-13)29-14-6-4-5-7-14/h8-10,12,14,22,27H,4-7,11H2,1-3H3,(H,24,25)/b22-18-
InChIKeyLUGRCMJDPJBSEO-PYCFMQQDSA-N
XLogP2.84
TPSA109.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-6-imino-7H-purin-8-yl]propan-2-ol with MolForge

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Related Compounds

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-propan-2-yl-7H-purin-6-imine
CID 135523714
3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[2-(thiophen-3-ylmethoxy)propan-2-yl]-7H-purin-6-imine
CID 135440182
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-(ethylamino)-7H-purin-3-ium-8-yl]propan-2-ol
CID 54167601
3-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-8-propan-2-yl-7H-purin-6-imine;hydrochloride
CID 135815292
3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-7H-purine-2,6-dithione
CID 18473623
3-[(3-cyclopentyloxy-4-methylphenyl)methyl]-8-propan-2-yl-7H-purin-6-one
CID 59060278
N-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-cyclopropyl-3-propyl-7H-purin-6-imine;hydrochloride
CID 135592805
3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N,N-dimethyl-8-propan-2-ylpurin-6-amine
CID 18473583
3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-6-(ethylamino)-7H-purine-2-thione
CID 18473646

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-6-imino-7H-purin-8-yl]propan-2-ol?
The IUPAC name of 2-[3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-6-imino-7H-purin-8-yl]propan-2-ol (CID 135449931) is 2-[3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-6-imino-7H-purin-8-yl]propan-2-ol.
What is the SMILES notation for 2-[3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-6-imino-7H-purin-8-yl]propan-2-ol?
The canonical SMILES for 2-[3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-6-imino-7H-purin-8-yl]propan-2-ol is [H]/N=c1\ncn(Cc2ccc(OC)c(OC3CCCC3)c2)c2nc(C(C)(C)O)[nH]c12.
What is the InChIKey of 2-[3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-6-imino-7H-purin-8-yl]propan-2-ol?
The InChIKey is LUGRCMJDPJBSEO-PYCFMQQDSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-21(2,27)20-24-17-18(22)23-12-26(19(17)25-20)11-13-8-9-15(28-3)16(10-13)29-14-6-4-5-7-14/h8-10,12,14,22,27H,4-7,11H2,1-3H3,(H,24,25)/b22-18-.
What are the key properties of 2-[3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-6-imino-7H-purin-8-yl]propan-2-ol?
2-[3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-6-imino-7H-purin-8-yl]propan-2-ol has a molecular weight of 397.48 g/mol, XLogP of 2.84, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-6-imino-7H-purin-8-yl]propan-2-ol is sourced from PubChem (CID 135449931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).