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

C21H17F3N4O2 — CID 46047759

IUPAC3-(3,4-difluorophenyl)-7-[(4-fluorophenyl)methyl]-1-propan-2-ylpurine-2,6-dione
SMILESCC(C)n1c(=O)c2c(ncn2Cc2ccc(F)cc2)n(-c2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C21H17F3N4O2/c1-12(2)27-20(29)18-19(25-11-26(18)10-13-3-5-14(22)6-4-13)28(21(27)30)15-7-8-16(23)17(24)9-15/h3-9,11-12H,10H2,1-2H3
InChIKeyNDJGYJJDNOPMCN-UHFFFAOYSA-N
MW414.39 g/mol
LogP3.40
Rot. Bonds4

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

3-(3,4-difluorophenyl)-7-[(4-fluorophenyl)methyl]-1-propan-2-ylpurine-2,6-dione (PubChem CID 46047759) has the molecular formula C21H17F3N4O2 and a molecular weight of 414.39 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-7-[(4-fluorophenyl)methyl]-1-propan-2-ylpurine-2,6-dione.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-7-[(4-fluorophenyl)methyl]-1-propan-2-ylpurine-2,6-dione
PubChem CID46047759
Molecular FormulaC21H17F3N4O2
Molecular Weight414.39 g/mol
Exact Mass414.13
IUPAC Name3-(3,4-difluorophenyl)-7-[(4-fluorophenyl)methyl]-1-propan-2-ylpurine-2,6-dione
SMILESCC(C)n1c(=O)c2c(ncn2Cc2ccc(F)cc2)n(-c2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C21H17F3N4O2/c1-12(2)27-20(29)18-19(25-11-26(18)10-13-3-5-14(22)6-4-13)28(21(27)30)15-7-8-16(23)17(24)9-15/h3-9,11-12H,10H2,1-2H3
InChIKeyNDJGYJJDNOPMCN-UHFFFAOYSA-N
XLogP3.40
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-7-[(4-fluorophenyl)methyl]-1-propan-2-ylpurine-2,6-dione?
The IUPAC name of 3-(3,4-difluorophenyl)-7-[(4-fluorophenyl)methyl]-1-propan-2-ylpurine-2,6-dione (CID 46047759) is 3-(3,4-difluorophenyl)-7-[(4-fluorophenyl)methyl]-1-propan-2-ylpurine-2,6-dione.
What is the SMILES notation for 3-(3,4-difluorophenyl)-7-[(4-fluorophenyl)methyl]-1-propan-2-ylpurine-2,6-dione?
The canonical SMILES for 3-(3,4-difluorophenyl)-7-[(4-fluorophenyl)methyl]-1-propan-2-ylpurine-2,6-dione is CC(C)n1c(=O)c2c(ncn2Cc2ccc(F)cc2)n(-c2ccc(F)c(F)c2)c1=O.
What is the InChIKey of 3-(3,4-difluorophenyl)-7-[(4-fluorophenyl)methyl]-1-propan-2-ylpurine-2,6-dione?
The InChIKey is NDJGYJJDNOPMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O2/c1-12(2)27-20(29)18-19(25-11-26(18)10-13-3-5-14(22)6-4-13)28(21(27)30)15-7-8-16(23)17(24)9-15/h3-9,11-12H,10H2,1-2H3.
What are the key properties of 3-(3,4-difluorophenyl)-7-[(4-fluorophenyl)methyl]-1-propan-2-ylpurine-2,6-dione?
3-(3,4-difluorophenyl)-7-[(4-fluorophenyl)methyl]-1-propan-2-ylpurine-2,6-dione has a molecular weight of 414.39 g/mol, XLogP of 3.40, 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-[(4-fluorophenyl)methyl]-1-propan-2-ylpurine-2,6-dione is sourced from PubChem (CID 46047759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).