1-(4-chlorophenyl)-9-ethyl-2-(1,2,3,4-tetrahydronaphthalen-2-yl)purin-6-one

C23H21ClN4O — CID 69080543

IUPAC1-(4-chlorophenyl)-9-ethyl-2-(1,2,3,4-tetrahydronaphthalen-2-yl)purin-6-one
SMILESCCn1cnc2c(=O)n(-c3ccc(Cl)cc3)c(C3CCc4ccccc4C3)nc21
InChIInChI=1S/C23H21ClN4O/c1-2-27-14-25-20-22(27)26-21(17-8-7-15-5-3-4-6-16(15)13-17)28(23(20)29)19-11-9-18(24)10-12-19/h3-6,9-12,14,17H,2,7-8,13H2,1H3
InChIKeyHGWPYLQQWSTMFE-UHFFFAOYSA-N
MW404.90 g/mol
LogP4.53
Rot. Bonds3

About 1-(4-chlorophenyl)-9-ethyl-2-(1,2,3,4-tetrahydronaphthalen-2-yl)purin-6-one

1-(4-chlorophenyl)-9-ethyl-2-(1,2,3,4-tetrahydronaphthalen-2-yl)purin-6-one (PubChem CID 69080543) has the molecular formula C23H21ClN4O and a molecular weight of 404.90 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-9-ethyl-2-(1,2,3,4-tetrahydronaphthalen-2-yl)purin-6-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-9-ethyl-2-(1,2,3,4-tetrahydronaphthalen-2-yl)purin-6-one
PubChem CID69080543
Molecular FormulaC23H21ClN4O
Molecular Weight404.90 g/mol
Exact Mass404.14
IUPAC Name1-(4-chlorophenyl)-9-ethyl-2-(1,2,3,4-tetrahydronaphthalen-2-yl)purin-6-one
SMILESCCn1cnc2c(=O)n(-c3ccc(Cl)cc3)c(C3CCc4ccccc4C3)nc21
InChIInChI=1S/C23H21ClN4O/c1-2-27-14-25-20-22(27)26-21(17-8-7-15-5-3-4-6-16(15)13-17)28(23(20)29)19-11-9-18(24)10-12-19/h3-6,9-12,14,17H,2,7-8,13H2,1H3
InChIKeyHGWPYLQQWSTMFE-UHFFFAOYSA-N
XLogP4.53
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-chlorophenyl)-9-ethyl-2-(4-methylcyclohexyl)purin-6-one
CID 69078207
2-chloro-1-(4-chlorophenyl)-9-ethylpurin-6-one
CID 67240540
1-(4-chlorophenyl)-9-ethyl-2-(1-phenylethyl)purin-6-one
CID 69075737
1-(4-chlorophenyl)-2-[(4,4-difluorocyclohexyl)methyl]-9-ethylpurin-6-one
CID 69077555
1-(4-chlorophenyl)-2-[(2,6-difluorophenyl)-fluoromethyl]-9-ethylpurin-6-one
CID 69075988
1-(4-chlorophenyl)-9-ethyl-2-[(3,4,5-trifluorophenyl)methyl]purin-6-one
CID 69078907
1-(4-chlorophenyl)-2-[(6-chloro-3-pyridinyl)methyl]-9-ethylpurin-6-one
CID 86636667
1-(4-chlorophenyl)-2-[(2,3-difluorophenyl)methyl]-9-ethylpurin-6-one
CID 69078134
1-(4-chlorophenyl)-9-ethyl-2-(4,4,4-trifluoro-3-methylbutyl)purin-6-one
CID 24891515
1-(4-chlorophenyl)-9-ethyl-2-[(6-morpholin-4-yl-3-pyridinyl)methyl]purin-6-one
CID 69080548
1-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]-9-propylpurin-6-one
CID 11329097
3-(4-chlorophenyl)-2-[4-(trifluoromethyl)cyclohexyl]pyrido[3,2-d]pyrimidin-4-one
CID 25069191

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-9-ethyl-2-(1,2,3,4-tetrahydronaphthalen-2-yl)purin-6-one?
The IUPAC name of 1-(4-chlorophenyl)-9-ethyl-2-(1,2,3,4-tetrahydronaphthalen-2-yl)purin-6-one (CID 69080543) is 1-(4-chlorophenyl)-9-ethyl-2-(1,2,3,4-tetrahydronaphthalen-2-yl)purin-6-one.
What is the SMILES notation for 1-(4-chlorophenyl)-9-ethyl-2-(1,2,3,4-tetrahydronaphthalen-2-yl)purin-6-one?
The canonical SMILES for 1-(4-chlorophenyl)-9-ethyl-2-(1,2,3,4-tetrahydronaphthalen-2-yl)purin-6-one is CCn1cnc2c(=O)n(-c3ccc(Cl)cc3)c(C3CCc4ccccc4C3)nc21.
What is the InChIKey of 1-(4-chlorophenyl)-9-ethyl-2-(1,2,3,4-tetrahydronaphthalen-2-yl)purin-6-one?
The InChIKey is HGWPYLQQWSTMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O/c1-2-27-14-25-20-22(27)26-21(17-8-7-15-5-3-4-6-16(15)13-17)28(23(20)29)19-11-9-18(24)10-12-19/h3-6,9-12,14,17H,2,7-8,13H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-9-ethyl-2-(1,2,3,4-tetrahydronaphthalen-2-yl)purin-6-one?
1-(4-chlorophenyl)-9-ethyl-2-(1,2,3,4-tetrahydronaphthalen-2-yl)purin-6-one has a molecular weight of 404.90 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-9-ethyl-2-(1,2,3,4-tetrahydronaphthalen-2-yl)purin-6-one is sourced from PubChem (CID 69080543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).