3-(3,4-difluorophenyl)-7-[(2,6-difluorophenyl)methyl]-1-propan-2-ylpurine-2,6-dione

C21H16F4N4O2 — CID 42853210

IUPAC3-(3,4-difluorophenyl)-7-[(2,6-difluorophenyl)methyl]-1-propan-2-ylpurine-2,6-dione
SMILESCC(C)n1c(=O)c2c(ncn2Cc2c(F)cccc2F)n(-c2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C21H16F4N4O2/c1-11(2)28-20(30)18-19(29(21(28)31)12-6-7-16(24)17(25)8-12)26-10-27(18)9-13-14(22)4-3-5-15(13)23/h3-8,10-11H,9H2,1-2H3
InChIKeyNAOLFKWNZZQSAV-UHFFFAOYSA-N
MW432.38 g/mol
LogP3.53
Rot. Bonds4

About 3-(3,4-difluorophenyl)-7-[(2,6-difluorophenyl)methyl]-1-propan-2-ylpurine-2,6-dione

3-(3,4-difluorophenyl)-7-[(2,6-difluorophenyl)methyl]-1-propan-2-ylpurine-2,6-dione (PubChem CID 42853210) has the molecular formula C21H16F4N4O2 and a molecular weight of 432.38 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-7-[(2,6-difluorophenyl)methyl]-1-propan-2-ylpurine-2,6-dione.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-7-[(2,6-difluorophenyl)methyl]-1-propan-2-ylpurine-2,6-dione
PubChem CID42853210
Molecular FormulaC21H16F4N4O2
Molecular Weight432.38 g/mol
Exact Mass432.12
IUPAC Name3-(3,4-difluorophenyl)-7-[(2,6-difluorophenyl)methyl]-1-propan-2-ylpurine-2,6-dione
SMILESCC(C)n1c(=O)c2c(ncn2Cc2c(F)cccc2F)n(-c2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C21H16F4N4O2/c1-11(2)28-20(30)18-19(29(21(28)31)12-6-7-16(24)17(25)8-12)26-10-27(18)9-13-14(22)4-3-5-15(13)23/h3-8,10-11H,9H2,1-2H3
InChIKeyNAOLFKWNZZQSAV-UHFFFAOYSA-N
XLogP3.53
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.38
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(3,4-difluorophenyl)-7-[(2,6-difluorophenyl)methyl]-1-propan-2-ylpurine-2,6-dione with MolForge

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Related Compounds

3-(3,4-difluorophenyl)-7-[(4-fluorophenyl)methyl]-1-propan-2-ylpurine-2,6-dione
CID 46047759
3-(4-methylphenyl)-7-[(3-methylphenyl)methyl]-1-propan-2-ylpurine-2,6-dione
CID 42853153
7-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-1-propan-2-ylpurine-2,6-dione
CID 83280401
7-[(2,6-difluorophenyl)methyl]-3-(4-fluorophenyl)-1-(furan-2-ylmethyl)purine-2,6-dione
CID 46061787
7-[(3,4-difluorophenyl)methyl]-1-ethyl-3-(3-fluorophenyl)purine-2,6-dione
CID 46047031
3-(4-fluorophenyl)-1-propan-2-yl-7-prop-2-enylpurine-2,6-dione
CID 46047221
7-[(3,4-difluorophenyl)methyl]-1-(3-methylbutyl)-3-phenylpurine-2,6-dione
CID 46047390
1-[(2-fluorophenyl)methyl]-7-(2-methylpropyl)-3-(4-propan-2-ylphenyl)purine-2,6-dione
CID 46062109
7-[(3-chlorophenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione
CID 46060732
7-[(3-fluorophenyl)methyl]-3-(4-methylphenyl)-1-(2-methylpropyl)purine-2,6-dione
CID 46047518
3-(4-chlorophenyl)-7-[(3-methylphenyl)methyl]-1-(2-methylpropyl)purine-2,6-dione
CID 46047304
3-[[3-(2,4-difluorophenyl)-2,6-dioxo-1-propan-2-ylpurin-7-yl]methyl]benzonitrile
CID 46061864

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-7-[(2,6-difluorophenyl)methyl]-1-propan-2-ylpurine-2,6-dione?
The IUPAC name of 3-(3,4-difluorophenyl)-7-[(2,6-difluorophenyl)methyl]-1-propan-2-ylpurine-2,6-dione (CID 42853210) is 3-(3,4-difluorophenyl)-7-[(2,6-difluorophenyl)methyl]-1-propan-2-ylpurine-2,6-dione.
What is the SMILES notation for 3-(3,4-difluorophenyl)-7-[(2,6-difluorophenyl)methyl]-1-propan-2-ylpurine-2,6-dione?
The canonical SMILES for 3-(3,4-difluorophenyl)-7-[(2,6-difluorophenyl)methyl]-1-propan-2-ylpurine-2,6-dione is CC(C)n1c(=O)c2c(ncn2Cc2c(F)cccc2F)n(-c2ccc(F)c(F)c2)c1=O.
What is the InChIKey of 3-(3,4-difluorophenyl)-7-[(2,6-difluorophenyl)methyl]-1-propan-2-ylpurine-2,6-dione?
The InChIKey is NAOLFKWNZZQSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4N4O2/c1-11(2)28-20(30)18-19(29(21(28)31)12-6-7-16(24)17(25)8-12)26-10-27(18)9-13-14(22)4-3-5-15(13)23/h3-8,10-11H,9H2,1-2H3.
What are the key properties of 3-(3,4-difluorophenyl)-7-[(2,6-difluorophenyl)methyl]-1-propan-2-ylpurine-2,6-dione?
3-(3,4-difluorophenyl)-7-[(2,6-difluorophenyl)methyl]-1-propan-2-ylpurine-2,6-dione has a molecular weight of 432.38 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)-7-[(2,6-difluorophenyl)methyl]-1-propan-2-ylpurine-2,6-dione is sourced from PubChem (CID 42853210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).