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

C26H23ClN6O2 — CID 121389925

IUPAC3-[(4-chlorophenyl)methyl]-7-propyl-2-(4-pyridin-2-yloxyanilino)purin-6-one
SMILESCCCn1cnc2c1c(=O)nc(Nc1ccc(Oc3ccccn3)cc1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C26H23ClN6O2/c1-2-15-32-17-29-24-23(32)25(34)31-26(33(24)16-18-6-8-19(27)9-7-18)30-20-10-12-21(13-11-20)35-22-5-3-4-14-28-22/h3-14,17H,2,15-16H2,1H3,(H,30,31,34)
InChIKeyCIOSAMLAJLUCBR-UHFFFAOYSA-N
MW486.96 g/mol
LogP5.64
Rot. Bonds8

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

3-[(4-chlorophenyl)methyl]-7-propyl-2-(4-pyridin-2-yloxyanilino)purin-6-one (PubChem CID 121389925) has the molecular formula C26H23ClN6O2 and a molecular weight of 486.96 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-7-propyl-2-(4-pyridin-2-yloxyanilino)purin-6-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-7-propyl-2-(4-pyridin-2-yloxyanilino)purin-6-one
PubChem CID121389925
Molecular FormulaC26H23ClN6O2
Molecular Weight486.96 g/mol
Exact Mass486.16
IUPAC Name3-[(4-chlorophenyl)methyl]-7-propyl-2-(4-pyridin-2-yloxyanilino)purin-6-one
SMILESCCCn1cnc2c1c(=O)nc(Nc1ccc(Oc3ccccn3)cc1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C26H23ClN6O2/c1-2-15-32-17-29-24-23(32)25(34)31-26(33(24)16-18-6-8-19(27)9-7-18)30-20-10-12-21(13-11-20)35-22-5-3-4-14-28-22/h3-14,17H,2,15-16H2,1H3,(H,30,31,34)
InChIKeyCIOSAMLAJLUCBR-UHFFFAOYSA-N
XLogP5.64
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.96
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-(2-hydroxy-2-methylpropyl)-2-(4-pyridin-2-yloxyanilino)purin-6-one
CID 145412432
3-[4-[(4-chlorophenyl)methyl]-5-oxo-3-(4-pyridin-2-yloxyanilino)-1,2,4-triazin-6-yl]propanoic acid
CID 121372552
3-methyl-1-[(4-methylphenyl)methyl]-6-(4-pyridin-2-yloxyanilino)-1,3,5-triazine-2,4-dione
CID 130320492
1-[(4-chlorophenyl)methyl]-3-[2-(hydroxymethyl)-2-methylbutyl]-6-(4-pyridin-2-yloxyanilino)-1,3,5-triazine-2,4-dione
CID 121285513
3-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]-6-(4-pyridin-2-yloxyanilino)-1,3,5-triazine-2,4-dione
CID 144757222
6-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-pyridin-2-yloxyanilino)-1,3,5-triazin-1-yl]hexanoic acid
CID 163705256
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
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

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-7-propyl-2-(4-pyridin-2-yloxyanilino)purin-6-one?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-7-propyl-2-(4-pyridin-2-yloxyanilino)purin-6-one (CID 121389925) is 3-[(4-chlorophenyl)methyl]-7-propyl-2-(4-pyridin-2-yloxyanilino)purin-6-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-7-propyl-2-(4-pyridin-2-yloxyanilino)purin-6-one?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-7-propyl-2-(4-pyridin-2-yloxyanilino)purin-6-one is CCCn1cnc2c1c(=O)nc(Nc1ccc(Oc3ccccn3)cc1)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-7-propyl-2-(4-pyridin-2-yloxyanilino)purin-6-one?
The InChIKey is CIOSAMLAJLUCBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN6O2/c1-2-15-32-17-29-24-23(32)25(34)31-26(33(24)16-18-6-8-19(27)9-7-18)30-20-10-12-21(13-11-20)35-22-5-3-4-14-28-22/h3-14,17H,2,15-16H2,1H3,(H,30,31,34).
What are the key properties of 3-[(4-chlorophenyl)methyl]-7-propyl-2-(4-pyridin-2-yloxyanilino)purin-6-one?
3-[(4-chlorophenyl)methyl]-7-propyl-2-(4-pyridin-2-yloxyanilino)purin-6-one has a molecular weight of 486.96 g/mol, XLogP of 5.64, 8 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-propyl-2-(4-pyridin-2-yloxyanilino)purin-6-one is sourced from PubChem (CID 121389925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).