2-(3-fluoro-2-methoxyphenyl)-9-[[4-(triazol-2-yl)phenyl]methyl]-7H-purin-8-one

C21H16FN7O2 — CID 129140002

IUPAC2-(3-fluoro-2-methoxyphenyl)-9-[[4-(triazol-2-yl)phenyl]methyl]-7H-purin-8-one
SMILESCOc1c(F)cccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-n4nccn4)cc3)c2n1
InChIInChI=1S/C21H16FN7O2/c1-31-18-15(3-2-4-16(18)22)19-23-11-17-20(27-19)28(21(30)26-17)12-13-5-7-14(8-6-13)29-24-9-10-25-29/h2-11H,12H2,1H3,(H,26,30)
InChIKeyBVHDMTBCHBXUAE-UHFFFAOYSA-N
MW417.40 g/mol
LogP2.56
Rot. Bonds5

About 2-(3-fluoro-2-methoxyphenyl)-9-[[4-(triazol-2-yl)phenyl]methyl]-7H-purin-8-one

2-(3-fluoro-2-methoxyphenyl)-9-[[4-(triazol-2-yl)phenyl]methyl]-7H-purin-8-one (PubChem CID 129140002) has the molecular formula C21H16FN7O2 and a molecular weight of 417.40 g/mol. Its IUPAC name is 2-(3-fluoro-2-methoxyphenyl)-9-[[4-(triazol-2-yl)phenyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name2-(3-fluoro-2-methoxyphenyl)-9-[[4-(triazol-2-yl)phenyl]methyl]-7H-purin-8-one
PubChem CID129140002
Molecular FormulaC21H16FN7O2
Molecular Weight417.40 g/mol
Exact Mass417.13
IUPAC Name2-(3-fluoro-2-methoxyphenyl)-9-[[4-(triazol-2-yl)phenyl]methyl]-7H-purin-8-one
SMILESCOc1c(F)cccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-n4nccn4)cc3)c2n1
InChIInChI=1S/C21H16FN7O2/c1-31-18-15(3-2-4-16(18)22)19-23-11-17-20(27-19)28(21(30)26-17)12-13-5-7-14(8-6-13)29-24-9-10-25-29/h2-11H,12H2,1H3,(H,26,30)
InChIKeyBVHDMTBCHBXUAE-UHFFFAOYSA-N
XLogP2.56
TPSA103.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.40
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-(9-(8-fluorochroman-4-yl)-8-oxo-8,9-dihydro-7H-purin-2-yl)-1H-benzo[d]imidazole-6-carbonitrile
CID 45375956
8-(4-Methoxyphenyl)-N-(1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 59199121
Pyrazolo[1,5-a]pyrimidine derivative 26
CID 58386265
5-[3-(3-Methoxyphenyl)propyl]-2-phenylpyrazolo[4,3-d]pyrimidin-7-amine
CID 118708236
N-[(3S)-1-[3-(2-methoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]-N,2-dimethylpropanamide
CID 168282980
N-[(3S)-1-[3-(2-methoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]-N,2,2-trimethylpropanamide
CID 168291872
(R)-2-(1H-benzo[d]imidazol-1-yl)-9-(8-fluorochroman-4-yl)-7H-purin-8(9H)-one
CID 11844913
2-(benzimidazol-1-yl)-9-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one
CID 11951225
7-(2,6-difluorobenzyl)-9-(3-methoxyphenyl)-2-(pyridin-3-ylmethylamino)-7H-purin-8(9H)-one
CID 16036826
2-(cyclopropylamino)-7-(2,6-difluorobenzyl)-9-(3-methoxyphenyl)-7H-purin-8(9H)-one
CID 16064248
2-(cyclopropylamino)-7-(2-methoxybenzyl)-9-(3-(trifluoromethoxy)phenyl)-7H-purin-8(9H)-one
CID 16064570
7-(2,6-difluorobenzyl)-9-(3-methoxyphenyl)-2-(2-(pyridin-2-yl)ethylamino)-7H-purin-8(9H)-one
CID 16064711

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-2-methoxyphenyl)-9-[[4-(triazol-2-yl)phenyl]methyl]-7H-purin-8-one?
The IUPAC name of 2-(3-fluoro-2-methoxyphenyl)-9-[[4-(triazol-2-yl)phenyl]methyl]-7H-purin-8-one (CID 129140002) is 2-(3-fluoro-2-methoxyphenyl)-9-[[4-(triazol-2-yl)phenyl]methyl]-7H-purin-8-one.
What is the SMILES notation for 2-(3-fluoro-2-methoxyphenyl)-9-[[4-(triazol-2-yl)phenyl]methyl]-7H-purin-8-one?
The canonical SMILES for 2-(3-fluoro-2-methoxyphenyl)-9-[[4-(triazol-2-yl)phenyl]methyl]-7H-purin-8-one is COc1c(F)cccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-n4nccn4)cc3)c2n1.
What is the InChIKey of 2-(3-fluoro-2-methoxyphenyl)-9-[[4-(triazol-2-yl)phenyl]methyl]-7H-purin-8-one?
The InChIKey is BVHDMTBCHBXUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN7O2/c1-31-18-15(3-2-4-16(18)22)19-23-11-17-20(27-19)28(21(30)26-17)12-13-5-7-14(8-6-13)29-24-9-10-25-29/h2-11H,12H2,1H3,(H,26,30).
What are the key properties of 2-(3-fluoro-2-methoxyphenyl)-9-[[4-(triazol-2-yl)phenyl]methyl]-7H-purin-8-one?
2-(3-fluoro-2-methoxyphenyl)-9-[[4-(triazol-2-yl)phenyl]methyl]-7H-purin-8-one has a molecular weight of 417.40 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-2-methoxyphenyl)-9-[[4-(triazol-2-yl)phenyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 129140002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).