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

C25H21ClN6O2 — CID 121389910

IUPAC3-[(4-chlorophenyl)methyl]-7-ethyl-2-(4-pyridin-2-yloxyanilino)purin-6-one
SMILESCCn1cnc2c1c(=O)nc(Nc1ccc(Oc3ccccn3)cc1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C25H21ClN6O2/c1-2-31-16-28-23-22(31)24(33)30-25(32(23)15-17-6-8-18(26)9-7-17)29-19-10-12-20(13-11-19)34-21-5-3-4-14-27-21/h3-14,16H,2,15H2,1H3,(H,29,30,33)
InChIKeyYUHFBNRBHYFVPP-UHFFFAOYSA-N
MW472.94 g/mol
LogP5.25
Rot. Bonds7

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

3-[(4-chlorophenyl)methyl]-7-ethyl-2-(4-pyridin-2-yloxyanilino)purin-6-one (PubChem CID 121389910) has the molecular formula C25H21ClN6O2 and a molecular weight of 472.94 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-7-ethyl-2-(4-pyridin-2-yloxyanilino)purin-6-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-7-ethyl-2-(4-pyridin-2-yloxyanilino)purin-6-one
PubChem CID121389910
Molecular FormulaC25H21ClN6O2
Molecular Weight472.94 g/mol
Exact Mass472.14
IUPAC Name3-[(4-chlorophenyl)methyl]-7-ethyl-2-(4-pyridin-2-yloxyanilino)purin-6-one
SMILESCCn1cnc2c1c(=O)nc(Nc1ccc(Oc3ccccn3)cc1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C25H21ClN6O2/c1-2-31-16-28-23-22(31)24(33)30-25(32(23)15-17-6-8-18(26)9-7-17)29-19-10-12-20(13-11-19)34-21-5-3-4-14-27-21/h3-14,16H,2,15H2,1H3,(H,29,30,33)
InChIKeyYUHFBNRBHYFVPP-UHFFFAOYSA-N
XLogP5.25
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.94
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[(4-chlorophenyl)methyl]-7-propyl-2-(4-pyridin-2-yloxyanilino)purin-6-one
CID 121389925
3-[(4-chlorophenyl)methyl]-7-(2-hydroxy-2-methylpropyl)-2-(4-pyridin-2-yloxyanilino)purin-6-one
CID 145412432
3-[(4-chlorophenyl)methyl]-2-[4-(1,3-difluoropropan-2-yloxy)-3-methylanilino]-7-ethylpurin-6-one
CID 121389900
4-[(4-chlorophenyl)methyl]-3-(4-pyridin-2-yloxyanilino)-6-(trifluoromethyl)-1,2,4-triazin-5-one
CID 121372533
3-[4-[(4-chlorophenyl)methyl]-5-oxo-3-(4-pyridin-2-yloxyanilino)-1,2,4-triazin-6-yl]propanoic acid
CID 121372552
1-[(4-chlorophenyl)methyl]-3-[2-(hydroxymethyl)-2-methylbutyl]-6-(4-pyridin-2-yloxyanilino)-1,3,5-triazine-2,4-dione
CID 121285513
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
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
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

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-7-ethyl-2-(4-pyridin-2-yloxyanilino)purin-6-one?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-7-ethyl-2-(4-pyridin-2-yloxyanilino)purin-6-one (CID 121389910) is 3-[(4-chlorophenyl)methyl]-7-ethyl-2-(4-pyridin-2-yloxyanilino)purin-6-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-7-ethyl-2-(4-pyridin-2-yloxyanilino)purin-6-one?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-7-ethyl-2-(4-pyridin-2-yloxyanilino)purin-6-one is CCn1cnc2c1c(=O)nc(Nc1ccc(Oc3ccccn3)cc1)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-7-ethyl-2-(4-pyridin-2-yloxyanilino)purin-6-one?
The InChIKey is YUHFBNRBHYFVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN6O2/c1-2-31-16-28-23-22(31)24(33)30-25(32(23)15-17-6-8-18(26)9-7-17)29-19-10-12-20(13-11-19)34-21-5-3-4-14-27-21/h3-14,16H,2,15H2,1H3,(H,29,30,33).
What are the key properties of 3-[(4-chlorophenyl)methyl]-7-ethyl-2-(4-pyridin-2-yloxyanilino)purin-6-one?
3-[(4-chlorophenyl)methyl]-7-ethyl-2-(4-pyridin-2-yloxyanilino)purin-6-one has a molecular weight of 472.94 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-7-ethyl-2-(4-pyridin-2-yloxyanilino)purin-6-one is sourced from PubChem (CID 121389910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).