1-(4-chlorophenyl)-2-[(4,4-difluorocyclohexyl)methyl]-9-ethylpurin-6-one

C20H21ClF2N4O — CID 69077555

IUPAC1-(4-chlorophenyl)-2-[(4,4-difluorocyclohexyl)methyl]-9-ethylpurin-6-one
SMILESCCn1cnc2c(=O)n(-c3ccc(Cl)cc3)c(CC3CCC(F)(F)CC3)nc21
InChIInChI=1S/C20H21ClF2N4O/c1-2-26-12-24-17-18(26)25-16(11-13-7-9-20(22,23)10-8-13)27(19(17)28)15-5-3-14(21)4-6-15/h3-6,12-13H,2,7-11H2,1H3
InChIKeyROVZNFURWNKGOX-UHFFFAOYSA-N
MW406.86 g/mol
LogP4.62
Rot. Bonds4

About 1-(4-chlorophenyl)-2-[(4,4-difluorocyclohexyl)methyl]-9-ethylpurin-6-one

1-(4-chlorophenyl)-2-[(4,4-difluorocyclohexyl)methyl]-9-ethylpurin-6-one (PubChem CID 69077555) has the molecular formula C20H21ClF2N4O and a molecular weight of 406.86 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[(4,4-difluorocyclohexyl)methyl]-9-ethylpurin-6-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[(4,4-difluorocyclohexyl)methyl]-9-ethylpurin-6-one
PubChem CID69077555
Molecular FormulaC20H21ClF2N4O
Molecular Weight406.86 g/mol
Exact Mass406.14
IUPAC Name1-(4-chlorophenyl)-2-[(4,4-difluorocyclohexyl)methyl]-9-ethylpurin-6-one
SMILESCCn1cnc2c(=O)n(-c3ccc(Cl)cc3)c(CC3CCC(F)(F)CC3)nc21
InChIInChI=1S/C20H21ClF2N4O/c1-2-26-12-24-17-18(26)25-16(11-13-7-9-20(22,23)10-8-13)27(19(17)28)15-5-3-14(21)4-6-15/h3-6,12-13H,2,7-11H2,1H3
InChIKeyROVZNFURWNKGOX-UHFFFAOYSA-N
XLogP4.62
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.86
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-1-(4-chlorophenyl)-9-ethylpurin-6-one
CID 67240540
1-(4-chlorophenyl)-9-ethyl-2-(4,4,4-trifluoro-3-methylbutyl)purin-6-one
CID 24891515
1-(4-chlorophenyl)-9-ethyl-2-[(3,4,5-trifluorophenyl)methyl]purin-6-one
CID 69078907
1-(4-chlorophenyl)-2-[(2,3-difluorophenyl)methyl]-9-ethylpurin-6-one
CID 69078134
1-(4-chlorophenyl)-9-ethyl-2-(4-methylcyclohexyl)purin-6-one
CID 69078207
1-(4-chlorophenyl)-2-[(6-chloro-3-pyridinyl)methyl]-9-ethylpurin-6-one
CID 86636667
1-(4-chlorophenyl)-9-ethyl-2-(1-phenylethyl)purin-6-one
CID 69075737
1-(4-chlorophenyl)-9-ethyl-2-(1,2,3,4-tetrahydronaphthalen-2-yl)purin-6-one
CID 69080543
1-(4-chlorophenyl)-2-[(2,6-difluorophenyl)-fluoromethyl]-9-ethylpurin-6-one
CID 69075988
1-(4-chlorophenyl)-9-(2,2-difluoroethyl)-2-(4,4,4-trifluoro-3-methylbutyl)purin-6-one
CID 24891468
1-(4-chlorophenyl)-9-ethyl-2-[(6-morpholin-4-yl-3-pyridinyl)methyl]purin-6-one
CID 69080548
2-[(2-chloro-3,6-difluorophenyl)methyl]-1-(4-chlorophenyl)-9-methylpurin-6-one
CID 69078608

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[(4,4-difluorocyclohexyl)methyl]-9-ethylpurin-6-one?
The IUPAC name of 1-(4-chlorophenyl)-2-[(4,4-difluorocyclohexyl)methyl]-9-ethylpurin-6-one (CID 69077555) is 1-(4-chlorophenyl)-2-[(4,4-difluorocyclohexyl)methyl]-9-ethylpurin-6-one.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[(4,4-difluorocyclohexyl)methyl]-9-ethylpurin-6-one?
The canonical SMILES for 1-(4-chlorophenyl)-2-[(4,4-difluorocyclohexyl)methyl]-9-ethylpurin-6-one is CCn1cnc2c(=O)n(-c3ccc(Cl)cc3)c(CC3CCC(F)(F)CC3)nc21.
What is the InChIKey of 1-(4-chlorophenyl)-2-[(4,4-difluorocyclohexyl)methyl]-9-ethylpurin-6-one?
The InChIKey is ROVZNFURWNKGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF2N4O/c1-2-26-12-24-17-18(26)25-16(11-13-7-9-20(22,23)10-8-13)27(19(17)28)15-5-3-14(21)4-6-15/h3-6,12-13H,2,7-11H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-2-[(4,4-difluorocyclohexyl)methyl]-9-ethylpurin-6-one?
1-(4-chlorophenyl)-2-[(4,4-difluorocyclohexyl)methyl]-9-ethylpurin-6-one has a molecular weight of 406.86 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[(4,4-difluorocyclohexyl)methyl]-9-ethylpurin-6-one is sourced from PubChem (CID 69077555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).