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

C22H22N6O2 — CID 89372238

IUPAC9-(3-aminophenyl)-2-(cyclopropylamino)-7-[(2-methoxyphenyl)methyl]purin-8-one
SMILESCOc1ccccc1Cn1c(=O)n(-c2cccc(N)c2)c2nc(NC3CC3)ncc21
InChIInChI=1S/C22H22N6O2/c1-30-19-8-3-2-5-14(19)13-27-18-12-24-21(25-16-9-10-16)26-20(18)28(22(27)29)17-7-4-6-15(23)11-17/h2-8,11-12,16H,9-10,13,23H2,1H3,(H,24,25,26)
InChIKeyQKWVLJQWYQUNCX-UHFFFAOYSA-N
MW402.46 g/mol
LogP2.80
Rot. Bonds6

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

9-(3-aminophenyl)-2-(cyclopropylamino)-7-[(2-methoxyphenyl)methyl]purin-8-one (PubChem CID 89372238) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 9-(3-aminophenyl)-2-(cyclopropylamino)-7-[(2-methoxyphenyl)methyl]purin-8-one.

Molecular Properties

Compound Name9-(3-aminophenyl)-2-(cyclopropylamino)-7-[(2-methoxyphenyl)methyl]purin-8-one
PubChem CID89372238
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC Name9-(3-aminophenyl)-2-(cyclopropylamino)-7-[(2-methoxyphenyl)methyl]purin-8-one
SMILESCOc1ccccc1Cn1c(=O)n(-c2cccc(N)c2)c2nc(NC3CC3)ncc21
InChIInChI=1S/C22H22N6O2/c1-30-19-8-3-2-5-14(19)13-27-18-12-24-21(25-16-9-10-16)26-20(18)28(22(27)29)17-7-4-6-15(23)11-17/h2-8,11-12,16H,9-10,13,23H2,1H3,(H,24,25,26)
InChIKeyQKWVLJQWYQUNCX-UHFFFAOYSA-N
XLogP2.80
TPSA99.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(3-aminophenyl)-2-(cyclopropylamino)-7-[(2-methoxyphenyl)methyl]purin-8-one?
The IUPAC name of 9-(3-aminophenyl)-2-(cyclopropylamino)-7-[(2-methoxyphenyl)methyl]purin-8-one (CID 89372238) is 9-(3-aminophenyl)-2-(cyclopropylamino)-7-[(2-methoxyphenyl)methyl]purin-8-one.
What is the SMILES notation for 9-(3-aminophenyl)-2-(cyclopropylamino)-7-[(2-methoxyphenyl)methyl]purin-8-one?
The canonical SMILES for 9-(3-aminophenyl)-2-(cyclopropylamino)-7-[(2-methoxyphenyl)methyl]purin-8-one is COc1ccccc1Cn1c(=O)n(-c2cccc(N)c2)c2nc(NC3CC3)ncc21.
What is the InChIKey of 9-(3-aminophenyl)-2-(cyclopropylamino)-7-[(2-methoxyphenyl)methyl]purin-8-one?
The InChIKey is QKWVLJQWYQUNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2/c1-30-19-8-3-2-5-14(19)13-27-18-12-24-21(25-16-9-10-16)26-20(18)28(22(27)29)17-7-4-6-15(23)11-17/h2-8,11-12,16H,9-10,13,23H2,1H3,(H,24,25,26).
What are the key properties of 9-(3-aminophenyl)-2-(cyclopropylamino)-7-[(2-methoxyphenyl)methyl]purin-8-one?
9-(3-aminophenyl)-2-(cyclopropylamino)-7-[(2-methoxyphenyl)methyl]purin-8-one has a molecular weight of 402.46 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-aminophenyl)-2-(cyclopropylamino)-7-[(2-methoxyphenyl)methyl]purin-8-one is sourced from PubChem (CID 89372238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).