2-(cyclopropylmethyl)-9-[(4-methoxyphenyl)methyl]-7H-purin-8-one

C17H18N4O2 — CID 175808741

IUPAC2-(cyclopropylmethyl)-9-[(4-methoxyphenyl)methyl]-7H-purin-8-one
SMILESCOc1ccc(Cn2c(=O)[nH]c3cnc(CC4CC4)nc32)cc1
InChIInChI=1S/C17H18N4O2/c1-23-13-6-4-12(5-7-13)10-21-16-14(19-17(21)22)9-18-15(20-16)8-11-2-3-11/h4-7,9,11H,2-3,8,10H2,1H3,(H,19,22)
InChIKeyCKFVGZULINKGSU-UHFFFAOYSA-N
MW310.36 g/mol
LogP2.13
Rot. Bonds5

About 2-(cyclopropylmethyl)-9-[(4-methoxyphenyl)methyl]-7H-purin-8-one

2-(cyclopropylmethyl)-9-[(4-methoxyphenyl)methyl]-7H-purin-8-one (PubChem CID 175808741) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-9-[(4-methoxyphenyl)methyl]-7H-purin-8-one.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-9-[(4-methoxyphenyl)methyl]-7H-purin-8-one
PubChem CID175808741
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC Name2-(cyclopropylmethyl)-9-[(4-methoxyphenyl)methyl]-7H-purin-8-one
SMILESCOc1ccc(Cn2c(=O)[nH]c3cnc(CC4CC4)nc32)cc1
InChIInChI=1S/C17H18N4O2/c1-23-13-6-4-12(5-7-13)10-21-16-14(19-17(21)22)9-18-15(20-16)8-11-2-3-11/h4-7,9,11H,2-3,8,10H2,1H3,(H,19,22)
InChIKeyCKFVGZULINKGSU-UHFFFAOYSA-N
XLogP2.13
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-9-[(4-methoxyphenyl)methyl]-7H-purin-8-one?
The IUPAC name of 2-(cyclopropylmethyl)-9-[(4-methoxyphenyl)methyl]-7H-purin-8-one (CID 175808741) is 2-(cyclopropylmethyl)-9-[(4-methoxyphenyl)methyl]-7H-purin-8-one.
What is the SMILES notation for 2-(cyclopropylmethyl)-9-[(4-methoxyphenyl)methyl]-7H-purin-8-one?
The canonical SMILES for 2-(cyclopropylmethyl)-9-[(4-methoxyphenyl)methyl]-7H-purin-8-one is COc1ccc(Cn2c(=O)[nH]c3cnc(CC4CC4)nc32)cc1.
What is the InChIKey of 2-(cyclopropylmethyl)-9-[(4-methoxyphenyl)methyl]-7H-purin-8-one?
The InChIKey is CKFVGZULINKGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2/c1-23-13-6-4-12(5-7-13)10-21-16-14(19-17(21)22)9-18-15(20-16)8-11-2-3-11/h4-7,9,11H,2-3,8,10H2,1H3,(H,19,22).
What are the key properties of 2-(cyclopropylmethyl)-9-[(4-methoxyphenyl)methyl]-7H-purin-8-one?
2-(cyclopropylmethyl)-9-[(4-methoxyphenyl)methyl]-7H-purin-8-one has a molecular weight of 310.36 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-9-[(4-methoxyphenyl)methyl]-7H-purin-8-one is sourced from PubChem (CID 175808741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).