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

C22H20FN5O2 — CID 44564926

IUPAC2-(cyclopropylamino)-9-(3-fluorophenyl)-7-[(2-methoxyphenyl)methyl]purin-8-one
SMILESCOc1ccccc1Cn1c(=O)n(-c2cccc(F)c2)c2nc(NC3CC3)ncc21
InChIInChI=1S/C22H20FN5O2/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,9-10,13H2,1H3,(H,24,25,26)
InChIKeyQKENJSZXIDEZOZ-UHFFFAOYSA-N
MW405.43 g/mol
LogP3.35
Rot. Bonds6

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

2-(cyclopropylamino)-9-(3-fluorophenyl)-7-[(2-methoxyphenyl)methyl]purin-8-one (PubChem CID 44564926) has the molecular formula C22H20FN5O2 and a molecular weight of 405.43 g/mol. Its IUPAC name is 2-(cyclopropylamino)-9-(3-fluorophenyl)-7-[(2-methoxyphenyl)methyl]purin-8-one.

Molecular Properties

Compound Name2-(cyclopropylamino)-9-(3-fluorophenyl)-7-[(2-methoxyphenyl)methyl]purin-8-one
PubChem CID44564926
Molecular FormulaC22H20FN5O2
Molecular Weight405.43 g/mol
Exact Mass405.16
IUPAC Name2-(cyclopropylamino)-9-(3-fluorophenyl)-7-[(2-methoxyphenyl)methyl]purin-8-one
SMILESCOc1ccccc1Cn1c(=O)n(-c2cccc(F)c2)c2nc(NC3CC3)ncc21
InChIInChI=1S/C22H20FN5O2/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,9-10,13H2,1H3,(H,24,25,26)
InChIKeyQKENJSZXIDEZOZ-UHFFFAOYSA-N
XLogP3.35
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(4-Methoxy-2-methyl-phenyl)amino]-7-methyl-9-(4-oxidanylcyclohexyl)purin-8-one
CID 145714280
2,4-Disubstituted Pyrimidine 2f
CID 5329419
2,4-Disubstituted Pyrimidine 2g
CID 5329420
2-[3-(4-Fluoro-2-methoxyphenyl)piperazin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one;hydrochloride
CID 137651411
5-[(2-Methoxyphenyl)methyl]-2-phenyl-imidazo[4,5-c]pyridine
CID 10403427
12-Benzyl-4-(2-methoxyphenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
CID 11047311
(5-(2,6-Difluoro-4-methylphenyl)-2-(2-methoxyphenyl)-7-methylimidazo[1,2-a]pyrimidin-6-yl)methanamine
CID 11552953
1-[2-(3,3-dimethyl-2H-indol-1-yl)pyridin-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 11575842
1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)-3-[(2-methoxyphenyl)methyl]urea
CID 11597901
(2-(2-Methoxyphenyl)-7-methyl-5-phenylimidazo[1,2-a]pyrimidin-6-yl)methanamine
CID 11638762
(5-(3-Fluorophenyl)-2-(2-methoxyphenyl)-7-methylimidazo[1,2-a]pyrimidin-6-yl)methanamine
CID 11639131
2-Butylamino-8-hydroxy-9-(6-methoxy-3-pyridylmethyl)adenine
CID 11695850

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-9-(3-fluorophenyl)-7-[(2-methoxyphenyl)methyl]purin-8-one?
The IUPAC name of 2-(cyclopropylamino)-9-(3-fluorophenyl)-7-[(2-methoxyphenyl)methyl]purin-8-one (CID 44564926) is 2-(cyclopropylamino)-9-(3-fluorophenyl)-7-[(2-methoxyphenyl)methyl]purin-8-one.
What is the SMILES notation for 2-(cyclopropylamino)-9-(3-fluorophenyl)-7-[(2-methoxyphenyl)methyl]purin-8-one?
The canonical SMILES for 2-(cyclopropylamino)-9-(3-fluorophenyl)-7-[(2-methoxyphenyl)methyl]purin-8-one is COc1ccccc1Cn1c(=O)n(-c2cccc(F)c2)c2nc(NC3CC3)ncc21.
What is the InChIKey of 2-(cyclopropylamino)-9-(3-fluorophenyl)-7-[(2-methoxyphenyl)methyl]purin-8-one?
The InChIKey is QKENJSZXIDEZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O2/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,9-10,13H2,1H3,(H,24,25,26).
What are the key properties of 2-(cyclopropylamino)-9-(3-fluorophenyl)-7-[(2-methoxyphenyl)methyl]purin-8-one?
2-(cyclopropylamino)-9-(3-fluorophenyl)-7-[(2-methoxyphenyl)methyl]purin-8-one has a molecular weight of 405.43 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-9-(3-fluorophenyl)-7-[(2-methoxyphenyl)methyl]purin-8-one is sourced from PubChem (CID 44564926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).