1-cyclohexyl-3-(3,4-difluorophenyl)-7-[(4-methoxyphenyl)methyl]purine-2,6-dione

C25H24F2N4O3 — CID 46061097

IUPAC1-cyclohexyl-3-(3,4-difluorophenyl)-7-[(4-methoxyphenyl)methyl]purine-2,6-dione
SMILESCOc1ccc(Cn2cnc3c2c(=O)n(C2CCCCC2)c(=O)n3-c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C25H24F2N4O3/c1-34-19-10-7-16(8-11-19)14-29-15-28-23-22(29)24(32)31(17-5-3-2-4-6-17)25(33)30(23)18-9-12-20(26)21(27)13-18/h7-13,15,17H,2-6,14H2,1H3
InChIKeyIRCRHIIKQWWNKV-UHFFFAOYSA-N
MW466.49 g/mol
LogP4.19
Rot. Bonds5

About 1-cyclohexyl-3-(3,4-difluorophenyl)-7-[(4-methoxyphenyl)methyl]purine-2,6-dione

1-cyclohexyl-3-(3,4-difluorophenyl)-7-[(4-methoxyphenyl)methyl]purine-2,6-dione (PubChem CID 46061097) has the molecular formula C25H24F2N4O3 and a molecular weight of 466.49 g/mol. Its IUPAC name is 1-cyclohexyl-3-(3,4-difluorophenyl)-7-[(4-methoxyphenyl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name1-cyclohexyl-3-(3,4-difluorophenyl)-7-[(4-methoxyphenyl)methyl]purine-2,6-dione
PubChem CID46061097
Molecular FormulaC25H24F2N4O3
Molecular Weight466.49 g/mol
Exact Mass466.18
IUPAC Name1-cyclohexyl-3-(3,4-difluorophenyl)-7-[(4-methoxyphenyl)methyl]purine-2,6-dione
SMILESCOc1ccc(Cn2cnc3c2c(=O)n(C2CCCCC2)c(=O)n3-c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C25H24F2N4O3/c1-34-19-10-7-16(8-11-19)14-29-15-28-23-22(29)24(32)31(17-5-3-2-4-6-17)25(33)30(23)18-9-12-20(26)21(27)13-18/h7-13,15,17H,2-6,14H2,1H3
InChIKeyIRCRHIIKQWWNKV-UHFFFAOYSA-N
XLogP4.19
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-(3,4-difluorophenyl)-7-[(4-methoxyphenyl)methyl]purine-2,6-dione?
The IUPAC name of 1-cyclohexyl-3-(3,4-difluorophenyl)-7-[(4-methoxyphenyl)methyl]purine-2,6-dione (CID 46061097) is 1-cyclohexyl-3-(3,4-difluorophenyl)-7-[(4-methoxyphenyl)methyl]purine-2,6-dione.
What is the SMILES notation for 1-cyclohexyl-3-(3,4-difluorophenyl)-7-[(4-methoxyphenyl)methyl]purine-2,6-dione?
The canonical SMILES for 1-cyclohexyl-3-(3,4-difluorophenyl)-7-[(4-methoxyphenyl)methyl]purine-2,6-dione is COc1ccc(Cn2cnc3c2c(=O)n(C2CCCCC2)c(=O)n3-c2ccc(F)c(F)c2)cc1.
What is the InChIKey of 1-cyclohexyl-3-(3,4-difluorophenyl)-7-[(4-methoxyphenyl)methyl]purine-2,6-dione?
The InChIKey is IRCRHIIKQWWNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N4O3/c1-34-19-10-7-16(8-11-19)14-29-15-28-23-22(29)24(32)31(17-5-3-2-4-6-17)25(33)30(23)18-9-12-20(26)21(27)13-18/h7-13,15,17H,2-6,14H2,1H3.
What are the key properties of 1-cyclohexyl-3-(3,4-difluorophenyl)-7-[(4-methoxyphenyl)methyl]purine-2,6-dione?
1-cyclohexyl-3-(3,4-difluorophenyl)-7-[(4-methoxyphenyl)methyl]purine-2,6-dione has a molecular weight of 466.49 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-(3,4-difluorophenyl)-7-[(4-methoxyphenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 46061097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).