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

C21H26N4O2 — CID 59060278

IUPAC3-[(3-cyclopentyloxy-4-methylphenyl)methyl]-8-propan-2-yl-7H-purin-6-one
SMILESCc1ccc(Cn2cnc(=O)c3[nH]c(C(C)C)nc32)cc1OC1CCCC1
InChIInChI=1S/C21H26N4O2/c1-13(2)19-23-18-20(24-19)25(12-22-21(18)26)11-15-9-8-14(3)17(10-15)27-16-6-4-5-7-16/h8-10,12-13,16H,4-7,11H2,1-3H3,(H,23,24)
InChIKeyJBRQWGRCWJRCMZ-UHFFFAOYSA-N
MW366.47 g/mol
LogP3.92
Rot. Bonds5

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

3-[(3-cyclopentyloxy-4-methylphenyl)methyl]-8-propan-2-yl-7H-purin-6-one (PubChem CID 59060278) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is 3-[(3-cyclopentyloxy-4-methylphenyl)methyl]-8-propan-2-yl-7H-purin-6-one.

Molecular Properties

Compound Name3-[(3-cyclopentyloxy-4-methylphenyl)methyl]-8-propan-2-yl-7H-purin-6-one
PubChem CID59060278
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name3-[(3-cyclopentyloxy-4-methylphenyl)methyl]-8-propan-2-yl-7H-purin-6-one
SMILESCc1ccc(Cn2cnc(=O)c3[nH]c(C(C)C)nc32)cc1OC1CCCC1
InChIInChI=1S/C21H26N4O2/c1-13(2)19-23-18-20(24-19)25(12-22-21(18)26)11-15-9-8-14(3)17(10-15)27-16-6-4-5-7-16/h8-10,12-13,16H,4-7,11H2,1-3H3,(H,23,24)
InChIKeyJBRQWGRCWJRCMZ-UHFFFAOYSA-N
XLogP3.92
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyclopentyloxy-4-methylphenyl)methyl]-8-propan-2-yl-7H-purin-6-one?
The IUPAC name of 3-[(3-cyclopentyloxy-4-methylphenyl)methyl]-8-propan-2-yl-7H-purin-6-one (CID 59060278) is 3-[(3-cyclopentyloxy-4-methylphenyl)methyl]-8-propan-2-yl-7H-purin-6-one.
What is the SMILES notation for 3-[(3-cyclopentyloxy-4-methylphenyl)methyl]-8-propan-2-yl-7H-purin-6-one?
The canonical SMILES for 3-[(3-cyclopentyloxy-4-methylphenyl)methyl]-8-propan-2-yl-7H-purin-6-one is Cc1ccc(Cn2cnc(=O)c3[nH]c(C(C)C)nc32)cc1OC1CCCC1.
What is the InChIKey of 3-[(3-cyclopentyloxy-4-methylphenyl)methyl]-8-propan-2-yl-7H-purin-6-one?
The InChIKey is JBRQWGRCWJRCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-13(2)19-23-18-20(24-19)25(12-22-21(18)26)11-15-9-8-14(3)17(10-15)27-16-6-4-5-7-16/h8-10,12-13,16H,4-7,11H2,1-3H3,(H,23,24).
What are the key properties of 3-[(3-cyclopentyloxy-4-methylphenyl)methyl]-8-propan-2-yl-7H-purin-6-one?
3-[(3-cyclopentyloxy-4-methylphenyl)methyl]-8-propan-2-yl-7H-purin-6-one has a molecular weight of 366.47 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyclopentyloxy-4-methylphenyl)methyl]-8-propan-2-yl-7H-purin-6-one is sourced from PubChem (CID 59060278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).