7-[(3,4-difluorophenyl)methyl]-1-(3-methylbutyl)-3-phenylpurine-2,6-dione

C23H22F2N4O2 — CID 46047390

IUPAC7-[(3,4-difluorophenyl)methyl]-1-(3-methylbutyl)-3-phenylpurine-2,6-dione
SMILESCC(C)CCn1c(=O)c2c(ncn2Cc2ccc(F)c(F)c2)n(-c2ccccc2)c1=O
InChIInChI=1S/C23H22F2N4O2/c1-15(2)10-11-28-22(30)20-21(29(23(28)31)17-6-4-3-5-7-17)26-14-27(20)13-16-8-9-18(24)19(25)12-16/h3-9,12,14-15H,10-11,13H2,1-2H3
InChIKeyNQVRMJJGTHXZIZ-UHFFFAOYSA-N
MW424.45 g/mol
LogP3.72
Rot. Bonds6

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

7-[(3,4-difluorophenyl)methyl]-1-(3-methylbutyl)-3-phenylpurine-2,6-dione (PubChem CID 46047390) has the molecular formula C23H22F2N4O2 and a molecular weight of 424.45 g/mol. Its IUPAC name is 7-[(3,4-difluorophenyl)methyl]-1-(3-methylbutyl)-3-phenylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(3,4-difluorophenyl)methyl]-1-(3-methylbutyl)-3-phenylpurine-2,6-dione
PubChem CID46047390
Molecular FormulaC23H22F2N4O2
Molecular Weight424.45 g/mol
Exact Mass424.17
IUPAC Name7-[(3,4-difluorophenyl)methyl]-1-(3-methylbutyl)-3-phenylpurine-2,6-dione
SMILESCC(C)CCn1c(=O)c2c(ncn2Cc2ccc(F)c(F)c2)n(-c2ccccc2)c1=O
InChIInChI=1S/C23H22F2N4O2/c1-15(2)10-11-28-22(30)20-21(29(23(28)31)17-6-4-3-5-7-17)26-14-27(20)13-16-8-9-18(24)19(25)12-16/h3-9,12,14-15H,10-11,13H2,1-2H3
InChIKeyNQVRMJJGTHXZIZ-UHFFFAOYSA-N
XLogP3.72
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(3,4-difluorophenyl)methyl]-1-(3-methylbutyl)-3-phenylpurine-2,6-dione?
The IUPAC name of 7-[(3,4-difluorophenyl)methyl]-1-(3-methylbutyl)-3-phenylpurine-2,6-dione (CID 46047390) is 7-[(3,4-difluorophenyl)methyl]-1-(3-methylbutyl)-3-phenylpurine-2,6-dione.
What is the SMILES notation for 7-[(3,4-difluorophenyl)methyl]-1-(3-methylbutyl)-3-phenylpurine-2,6-dione?
The canonical SMILES for 7-[(3,4-difluorophenyl)methyl]-1-(3-methylbutyl)-3-phenylpurine-2,6-dione is CC(C)CCn1c(=O)c2c(ncn2Cc2ccc(F)c(F)c2)n(-c2ccccc2)c1=O.
What is the InChIKey of 7-[(3,4-difluorophenyl)methyl]-1-(3-methylbutyl)-3-phenylpurine-2,6-dione?
The InChIKey is NQVRMJJGTHXZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N4O2/c1-15(2)10-11-28-22(30)20-21(29(23(28)31)17-6-4-3-5-7-17)26-14-27(20)13-16-8-9-18(24)19(25)12-16/h3-9,12,14-15H,10-11,13H2,1-2H3.
What are the key properties of 7-[(3,4-difluorophenyl)methyl]-1-(3-methylbutyl)-3-phenylpurine-2,6-dione?
7-[(3,4-difluorophenyl)methyl]-1-(3-methylbutyl)-3-phenylpurine-2,6-dione has a molecular weight of 424.45 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3,4-difluorophenyl)methyl]-1-(3-methylbutyl)-3-phenylpurine-2,6-dione is sourced from PubChem (CID 46047390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).