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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Related Compounds

9-(3-aminophenyl)-7-(cyclopropylmethyl)-2-[(6-methoxy-3-pyridinyl)amino]purin-8-one
CID 141359603
2-(cyclopropylamino)-7-[(2-fluoro-6-methoxyphenyl)methyl]-9-[(E)-3-methoxyprop-2-enyl]purin-8-one
CID 143429507
1-cyclopropyl-7-[(2-methoxyphenyl)methyl]-3-(3-methylphenyl)purine-2,6-dione
CID 42863288
3-(3-chlorophenyl)-7-[(2-methoxyphenyl)methyl]-1-prop-2-enylpurine-2,6-dione
CID 46047415
1-[(4-methoxyphenyl)methyl]-3-[6-[[(1S,3S)-3-[(6-methyl-1,2,4-triazin-3-yl)amino]cyclopentyl]amino]-3-pyridinyl]imidazo[4,5-b]pyridin-2-one
CID 177336356
8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(2-methoxyphenyl)methyl]-3-phenylpurine-2,6-dione
CID 68685895
1-cyclopentyl-4-[1-[(2-methoxyphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 16965242
2-N-cyclohexyl-4-N-[(2-methoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112910525
1-[4-[[4-amino-5-(2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]butan-1-one
CID 10069391
2-[4-[[4-amino-5-(2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoacetamide
CID 141138886
4-[[4-amino-5-(2-methoxybenzoyl)pyrimidin-2-yl]amino]-N-(3-methoxyphenyl)piperidine-1-carboxamide
CID 56669862
1-[6-[[(1S,3S)-3-aminocyclopentyl]amino]-3-pyridinyl]-3-[(4-methoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-one
CID 177336315

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).