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

C23H20FN7O2 — CID 129140312

IUPAC2-(4-fluoro-2-propan-2-yloxyphenyl)-9-[[4-(triazol-2-yl)phenyl]methyl]-7H-purin-8-one
SMILESCC(C)Oc1cc(F)ccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-n4nccn4)cc3)c2n1
InChIInChI=1S/C23H20FN7O2/c1-14(2)33-20-11-16(24)5-8-18(20)21-25-12-19-22(29-21)30(23(32)28-19)13-15-3-6-17(7-4-15)31-26-9-10-27-31/h3-12,14H,13H2,1-2H3,(H,28,32)
InChIKeyTZYDFUSRSPJZKB-UHFFFAOYSA-N
MW445.46 g/mol
LogP3.34
Rot. Bonds6

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

2-(4-fluoro-2-propan-2-yloxyphenyl)-9-[[4-(triazol-2-yl)phenyl]methyl]-7H-purin-8-one (PubChem CID 129140312) has the molecular formula C23H20FN7O2 and a molecular weight of 445.46 g/mol. Its IUPAC name is 2-(4-fluoro-2-propan-2-yloxyphenyl)-9-[[4-(triazol-2-yl)phenyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name2-(4-fluoro-2-propan-2-yloxyphenyl)-9-[[4-(triazol-2-yl)phenyl]methyl]-7H-purin-8-one
PubChem CID129140312
Molecular FormulaC23H20FN7O2
Molecular Weight445.46 g/mol
Exact Mass445.17
IUPAC Name2-(4-fluoro-2-propan-2-yloxyphenyl)-9-[[4-(triazol-2-yl)phenyl]methyl]-7H-purin-8-one
SMILESCC(C)Oc1cc(F)ccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-n4nccn4)cc3)c2n1
InChIInChI=1S/C23H20FN7O2/c1-14(2)33-20-11-16(24)5-8-18(20)21-25-12-19-22(29-21)30(23(32)28-19)13-15-3-6-17(7-4-15)31-26-9-10-27-31/h3-12,14H,13H2,1-2H3,(H,28,32)
InChIKeyTZYDFUSRSPJZKB-UHFFFAOYSA-N
XLogP3.34
TPSA103.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.46
LogP ≤ 53.34
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
N-[(1R)-1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]ethyl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine
CID 155126886
Pyrazolo[1,5-a]pyrimidine derivative 26
CID 58386265
5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7-[3-(trifluoromethyl)phenyl]imidazo[5,1-f][1,2,4]triazin-2-amine
CID 11237028
N-(4-{[2-(dimethylamino)ethyl]oxy}-phenyl)-5-methyl-7-phenylimidazo[5,1-f][1,2,4]triazin-2-amine
CID 11372661
(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
1-(2-(2-chloropyrimidin-4-yloxy)benzyl)-3-(3-t-butyl-1-p-tolyl-1H-pyrazol-5-yl)urea
CID 17751188
7-(2,6-difluorobenzyl)-9-(3-methoxyphenyl)-2-(pyridin-3-ylamino)-7H-purin-8(9H)-one
CID 44564568
2-(cyclopropylamino)-7-(2-methoxybenzyl)-9-phenyl-7H-purin-8(9H)-one
CID 44564883
2-(cyclopropylamino)-9-(3-fluorophenyl)-7-(2-methoxybenzyl)-7H-purin-8(9H)-one
CID 44564926

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-2-propan-2-yloxyphenyl)-9-[[4-(triazol-2-yl)phenyl]methyl]-7H-purin-8-one?
The IUPAC name of 2-(4-fluoro-2-propan-2-yloxyphenyl)-9-[[4-(triazol-2-yl)phenyl]methyl]-7H-purin-8-one (CID 129140312) is 2-(4-fluoro-2-propan-2-yloxyphenyl)-9-[[4-(triazol-2-yl)phenyl]methyl]-7H-purin-8-one.
What is the SMILES notation for 2-(4-fluoro-2-propan-2-yloxyphenyl)-9-[[4-(triazol-2-yl)phenyl]methyl]-7H-purin-8-one?
The canonical SMILES for 2-(4-fluoro-2-propan-2-yloxyphenyl)-9-[[4-(triazol-2-yl)phenyl]methyl]-7H-purin-8-one is CC(C)Oc1cc(F)ccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-n4nccn4)cc3)c2n1.
What is the InChIKey of 2-(4-fluoro-2-propan-2-yloxyphenyl)-9-[[4-(triazol-2-yl)phenyl]methyl]-7H-purin-8-one?
The InChIKey is TZYDFUSRSPJZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN7O2/c1-14(2)33-20-11-16(24)5-8-18(20)21-25-12-19-22(29-21)30(23(32)28-19)13-15-3-6-17(7-4-15)31-26-9-10-27-31/h3-12,14H,13H2,1-2H3,(H,28,32).
What are the key properties of 2-(4-fluoro-2-propan-2-yloxyphenyl)-9-[[4-(triazol-2-yl)phenyl]methyl]-7H-purin-8-one?
2-(4-fluoro-2-propan-2-yloxyphenyl)-9-[[4-(triazol-2-yl)phenyl]methyl]-7H-purin-8-one has a molecular weight of 445.46 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-2-propan-2-yloxyphenyl)-9-[[4-(triazol-2-yl)phenyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 129140312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).