3-[(4-chlorophenyl)methyl]-7-(2-hydroxy-2-methylpropyl)-2-(4-pyridin-2-yloxyanilino)purin-6-one

C27H25ClN6O3 — CID 145412432

IUPAC3-[(4-chlorophenyl)methyl]-7-(2-hydroxy-2-methylpropyl)-2-(4-pyridin-2-yloxyanilino)purin-6-one
SMILESCC(C)(O)Cn1cnc2c1c(=O)nc(Nc1ccc(Oc3ccccn3)cc1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C27H25ClN6O3/c1-27(2,36)16-33-17-30-24-23(33)25(35)32-26(34(24)15-18-6-8-19(28)9-7-18)31-20-10-12-21(13-11-20)37-22-5-3-4-14-29-22/h3-14,17,36H,15-16H2,1-2H3,(H,31,32,35)
InChIKeySCAIBBAHSFSTSG-UHFFFAOYSA-N
MW516.99 g/mol
LogP5.00
Rot. Bonds8

About 3-[(4-chlorophenyl)methyl]-7-(2-hydroxy-2-methylpropyl)-2-(4-pyridin-2-yloxyanilino)purin-6-one

3-[(4-chlorophenyl)methyl]-7-(2-hydroxy-2-methylpropyl)-2-(4-pyridin-2-yloxyanilino)purin-6-one (PubChem CID 145412432) has the molecular formula C27H25ClN6O3 and a molecular weight of 516.99 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-7-(2-hydroxy-2-methylpropyl)-2-(4-pyridin-2-yloxyanilino)purin-6-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-7-(2-hydroxy-2-methylpropyl)-2-(4-pyridin-2-yloxyanilino)purin-6-one
PubChem CID145412432
Molecular FormulaC27H25ClN6O3
Molecular Weight516.99 g/mol
Exact Mass516.17
IUPAC Name3-[(4-chlorophenyl)methyl]-7-(2-hydroxy-2-methylpropyl)-2-(4-pyridin-2-yloxyanilino)purin-6-one
SMILESCC(C)(O)Cn1cnc2c1c(=O)nc(Nc1ccc(Oc3ccccn3)cc1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C27H25ClN6O3/c1-27(2,36)16-33-17-30-24-23(33)25(35)32-26(34(24)15-18-6-8-19(28)9-7-18)31-20-10-12-21(13-11-20)37-22-5-3-4-14-29-22/h3-14,17,36H,15-16H2,1-2H3,(H,31,32,35)
InChIKeySCAIBBAHSFSTSG-UHFFFAOYSA-N
XLogP5.00
TPSA107.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.99
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

3-[(4-chlorophenyl)methyl]-7-ethyl-2-(4-pyridin-2-yloxyanilino)purin-6-one
CID 121389910
3-[(4-chlorophenyl)methyl]-7-propyl-2-(4-pyridin-2-yloxyanilino)purin-6-one
CID 121389925
1-[(4-chlorophenyl)methyl]-3-[2-(hydroxymethyl)-2-methylbutyl]-6-(4-pyridin-2-yloxyanilino)-1,3,5-triazine-2,4-dione
CID 121285513
3-[4-[(4-chlorophenyl)methyl]-5-oxo-3-(4-pyridin-2-yloxyanilino)-1,2,4-triazin-6-yl]propanoic acid
CID 121372552
2-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridin-2-yloxyanilino)-1,3,5-triazin-1-yl]methyl]-1-methylcyclopropane-1-carboxylic acid
CID 174228497
4-[(4-chlorophenyl)methyl]-3-(4-pyridin-2-yloxyanilino)-6-(trifluoromethyl)-1,2,4-triazin-5-one
CID 121372533
cis-(1S,2S)-2-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridin-2-yloxyanilino)-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 167230025
cis-(1R,2R)-2-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridin-2-yloxyanilino)-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 167230023
(3S)-4-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridin-2-yloxyanilino)-1,3,5-triazin-1-yl]-3-methylsulfanylbutanoic acid
CID 175937063
3-methyl-1-[(4-methylphenyl)methyl]-6-(4-pyridin-2-yloxyanilino)-1,3,5-triazine-2,4-dione
CID 130320492
3-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]-6-(4-pyridin-2-yloxyanilino)-1,3,5-triazine-2,4-dione
CID 144757222
3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyrazin-2-yloxyanilino)-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid
CID 121295478

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-7-(2-hydroxy-2-methylpropyl)-2-(4-pyridin-2-yloxyanilino)purin-6-one?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-7-(2-hydroxy-2-methylpropyl)-2-(4-pyridin-2-yloxyanilino)purin-6-one (CID 145412432) is 3-[(4-chlorophenyl)methyl]-7-(2-hydroxy-2-methylpropyl)-2-(4-pyridin-2-yloxyanilino)purin-6-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-7-(2-hydroxy-2-methylpropyl)-2-(4-pyridin-2-yloxyanilino)purin-6-one?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-7-(2-hydroxy-2-methylpropyl)-2-(4-pyridin-2-yloxyanilino)purin-6-one is CC(C)(O)Cn1cnc2c1c(=O)nc(Nc1ccc(Oc3ccccn3)cc1)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-7-(2-hydroxy-2-methylpropyl)-2-(4-pyridin-2-yloxyanilino)purin-6-one?
The InChIKey is SCAIBBAHSFSTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN6O3/c1-27(2,36)16-33-17-30-24-23(33)25(35)32-26(34(24)15-18-6-8-19(28)9-7-18)31-20-10-12-21(13-11-20)37-22-5-3-4-14-29-22/h3-14,17,36H,15-16H2,1-2H3,(H,31,32,35).
What are the key properties of 3-[(4-chlorophenyl)methyl]-7-(2-hydroxy-2-methylpropyl)-2-(4-pyridin-2-yloxyanilino)purin-6-one?
3-[(4-chlorophenyl)methyl]-7-(2-hydroxy-2-methylpropyl)-2-(4-pyridin-2-yloxyanilino)purin-6-one has a molecular weight of 516.99 g/mol, XLogP of 5.00, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-7-(2-hydroxy-2-methylpropyl)-2-(4-pyridin-2-yloxyanilino)purin-6-one is sourced from PubChem (CID 145412432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).