2-(cyclopropylamino)-7-[(2-methoxyphenyl)methyl]-9-(3-methylphenyl)purin-8-one

C23H23N5O2 — CID 44564927

IUPAC2-(cyclopropylamino)-7-[(2-methoxyphenyl)methyl]-9-(3-methylphenyl)purin-8-one
SMILESCOc1ccccc1Cn1c(=O)n(-c2cccc(C)c2)c2nc(NC3CC3)ncc21
InChIInChI=1S/C23H23N5O2/c1-15-6-5-8-18(12-15)28-21-19(13-24-22(26-21)25-17-10-11-17)27(23(28)29)14-16-7-3-4-9-20(16)30-2/h3-9,12-13,17H,10-11,14H2,1-2H3,(H,24,25,26)
InChIKeyNFNDSYDEZWGWHU-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.52
Rot. Bonds6

About 2-(cyclopropylamino)-7-[(2-methoxyphenyl)methyl]-9-(3-methylphenyl)purin-8-one

2-(cyclopropylamino)-7-[(2-methoxyphenyl)methyl]-9-(3-methylphenyl)purin-8-one (PubChem CID 44564927) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is 2-(cyclopropylamino)-7-[(2-methoxyphenyl)methyl]-9-(3-methylphenyl)purin-8-one.

Molecular Properties

Compound Name2-(cyclopropylamino)-7-[(2-methoxyphenyl)methyl]-9-(3-methylphenyl)purin-8-one
PubChem CID44564927
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC Name2-(cyclopropylamino)-7-[(2-methoxyphenyl)methyl]-9-(3-methylphenyl)purin-8-one
SMILESCOc1ccccc1Cn1c(=O)n(-c2cccc(C)c2)c2nc(NC3CC3)ncc21
InChIInChI=1S/C23H23N5O2/c1-15-6-5-8-18(12-15)28-21-19(13-24-22(26-21)25-17-10-11-17)27(23(28)29)14-16-7-3-4-9-20(16)30-2/h3-9,12-13,17H,10-11,14H2,1-2H3,(H,24,25,26)
InChIKeyNFNDSYDEZWGWHU-UHFFFAOYSA-N
XLogP3.52
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-7-[(2-methoxyphenyl)methyl]-9-(3-methylphenyl)purin-8-one?
The IUPAC name of 2-(cyclopropylamino)-7-[(2-methoxyphenyl)methyl]-9-(3-methylphenyl)purin-8-one (CID 44564927) is 2-(cyclopropylamino)-7-[(2-methoxyphenyl)methyl]-9-(3-methylphenyl)purin-8-one.
What is the SMILES notation for 2-(cyclopropylamino)-7-[(2-methoxyphenyl)methyl]-9-(3-methylphenyl)purin-8-one?
The canonical SMILES for 2-(cyclopropylamino)-7-[(2-methoxyphenyl)methyl]-9-(3-methylphenyl)purin-8-one is COc1ccccc1Cn1c(=O)n(-c2cccc(C)c2)c2nc(NC3CC3)ncc21.
What is the InChIKey of 2-(cyclopropylamino)-7-[(2-methoxyphenyl)methyl]-9-(3-methylphenyl)purin-8-one?
The InChIKey is NFNDSYDEZWGWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2/c1-15-6-5-8-18(12-15)28-21-19(13-24-22(26-21)25-17-10-11-17)27(23(28)29)14-16-7-3-4-9-20(16)30-2/h3-9,12-13,17H,10-11,14H2,1-2H3,(H,24,25,26).
What are the key properties of 2-(cyclopropylamino)-7-[(2-methoxyphenyl)methyl]-9-(3-methylphenyl)purin-8-one?
2-(cyclopropylamino)-7-[(2-methoxyphenyl)methyl]-9-(3-methylphenyl)purin-8-one has a molecular weight of 401.47 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-7-[(2-methoxyphenyl)methyl]-9-(3-methylphenyl)purin-8-one is sourced from PubChem (CID 44564927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).