1-[2-fluoro-4-[2-(methylaminomethyl)phenyl]phenyl]-7-(4-methoxyphenyl)purin-6-one

C26H22FN5O2 — CID 18753866

IUPAC1-[2-fluoro-4-[2-(methylaminomethyl)phenyl]phenyl]-7-(4-methoxyphenyl)purin-6-one
SMILESCNCc1ccccc1-c1ccc(-n2cnc3ncn(-c4ccc(OC)cc4)c3c2=O)c(F)c1
InChIInChI=1S/C26H22FN5O2/c1-28-14-18-5-3-4-6-21(18)17-7-12-23(22(27)13-17)32-16-30-25-24(26(32)33)31(15-29-25)19-8-10-20(34-2)11-9-19/h3-13,15-16,28H,14H2,1-2H3
InChIKeyDRIBEGSSCOQBGR-UHFFFAOYSA-N
MW455.49 g/mol
LogP4.11
Rot. Bonds6

About 1-[2-fluoro-4-[2-(methylaminomethyl)phenyl]phenyl]-7-(4-methoxyphenyl)purin-6-one

1-[2-fluoro-4-[2-(methylaminomethyl)phenyl]phenyl]-7-(4-methoxyphenyl)purin-6-one (PubChem CID 18753866) has the molecular formula C26H22FN5O2 and a molecular weight of 455.49 g/mol. Its IUPAC name is 1-[2-fluoro-4-[2-(methylaminomethyl)phenyl]phenyl]-7-(4-methoxyphenyl)purin-6-one.

Molecular Properties

Compound Name1-[2-fluoro-4-[2-(methylaminomethyl)phenyl]phenyl]-7-(4-methoxyphenyl)purin-6-one
PubChem CID18753866
Molecular FormulaC26H22FN5O2
Molecular Weight455.49 g/mol
Exact Mass455.18
IUPAC Name1-[2-fluoro-4-[2-(methylaminomethyl)phenyl]phenyl]-7-(4-methoxyphenyl)purin-6-one
SMILESCNCc1ccccc1-c1ccc(-n2cnc3ncn(-c4ccc(OC)cc4)c3c2=O)c(F)c1
InChIInChI=1S/C26H22FN5O2/c1-28-14-18-5-3-4-6-21(18)17-7-12-23(22(27)13-17)32-16-30-25-24(26(32)33)31(15-29-25)19-8-10-20(34-2)11-9-19/h3-13,15-16,28H,14H2,1-2H3
InChIKeyDRIBEGSSCOQBGR-UHFFFAOYSA-N
XLogP4.11
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[2-fluoro-4-[2-(methylaminomethyl)phenyl]phenyl]-7-(4-methoxyphenyl)purin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[2-(methylaminomethyl)phenyl]phenyl]-7-(4-methoxyphenyl)purin-6-one?
The IUPAC name of 1-[2-fluoro-4-[2-(methylaminomethyl)phenyl]phenyl]-7-(4-methoxyphenyl)purin-6-one (CID 18753866) is 1-[2-fluoro-4-[2-(methylaminomethyl)phenyl]phenyl]-7-(4-methoxyphenyl)purin-6-one.
What is the SMILES notation for 1-[2-fluoro-4-[2-(methylaminomethyl)phenyl]phenyl]-7-(4-methoxyphenyl)purin-6-one?
The canonical SMILES for 1-[2-fluoro-4-[2-(methylaminomethyl)phenyl]phenyl]-7-(4-methoxyphenyl)purin-6-one is CNCc1ccccc1-c1ccc(-n2cnc3ncn(-c4ccc(OC)cc4)c3c2=O)c(F)c1.
What is the InChIKey of 1-[2-fluoro-4-[2-(methylaminomethyl)phenyl]phenyl]-7-(4-methoxyphenyl)purin-6-one?
The InChIKey is DRIBEGSSCOQBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN5O2/c1-28-14-18-5-3-4-6-21(18)17-7-12-23(22(27)13-17)32-16-30-25-24(26(32)33)31(15-29-25)19-8-10-20(34-2)11-9-19/h3-13,15-16,28H,14H2,1-2H3.
What are the key properties of 1-[2-fluoro-4-[2-(methylaminomethyl)phenyl]phenyl]-7-(4-methoxyphenyl)purin-6-one?
1-[2-fluoro-4-[2-(methylaminomethyl)phenyl]phenyl]-7-(4-methoxyphenyl)purin-6-one has a molecular weight of 455.49 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-[2-(methylaminomethyl)phenyl]phenyl]-7-(4-methoxyphenyl)purin-6-one is sourced from PubChem (CID 18753866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).