3-(3-chlorophenyl)-1-[(2-fluorophenyl)methyl]-7-[(3-fluorophenyl)methyl]purine-2,6-dione

C25H17ClF2N4O2 — CID 46061319

IUPAC3-(3-chlorophenyl)-1-[(2-fluorophenyl)methyl]-7-[(3-fluorophenyl)methyl]purine-2,6-dione
SMILESO=c1c2c(ncn2Cc2cccc(F)c2)n(-c2cccc(Cl)c2)c(=O)n1Cc1ccccc1F
InChIInChI=1S/C25H17ClF2N4O2/c26-18-7-4-9-20(12-18)32-23-22(30(15-29-23)13-16-5-3-8-19(27)11-16)24(33)31(25(32)34)14-17-6-1-2-10-21(17)28/h1-12,15H,13-14H2
InChIKeyCTENLOIVWYNCDQ-UHFFFAOYSA-N
MW478.89 g/mol
LogP4.38
Rot. Bonds5

About 3-(3-chlorophenyl)-1-[(2-fluorophenyl)methyl]-7-[(3-fluorophenyl)methyl]purine-2,6-dione

3-(3-chlorophenyl)-1-[(2-fluorophenyl)methyl]-7-[(3-fluorophenyl)methyl]purine-2,6-dione (PubChem CID 46061319) has the molecular formula C25H17ClF2N4O2 and a molecular weight of 478.89 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-[(2-fluorophenyl)methyl]-7-[(3-fluorophenyl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name3-(3-chlorophenyl)-1-[(2-fluorophenyl)methyl]-7-[(3-fluorophenyl)methyl]purine-2,6-dione
PubChem CID46061319
Molecular FormulaC25H17ClF2N4O2
Molecular Weight478.89 g/mol
Exact Mass478.10
IUPAC Name3-(3-chlorophenyl)-1-[(2-fluorophenyl)methyl]-7-[(3-fluorophenyl)methyl]purine-2,6-dione
SMILESO=c1c2c(ncn2Cc2cccc(F)c2)n(-c2cccc(Cl)c2)c(=O)n1Cc1ccccc1F
InChIInChI=1S/C25H17ClF2N4O2/c26-18-7-4-9-20(12-18)32-23-22(30(15-29-23)13-16-5-3-8-19(27)11-16)24(33)31(25(32)34)14-17-6-1-2-10-21(17)28/h1-12,15H,13-14H2
InChIKeyCTENLOIVWYNCDQ-UHFFFAOYSA-N
XLogP4.38
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.89
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-benzyl-7-[(3-fluorophenyl)methyl]-3-phenylpurine-2,6-dione
CID 46061280
3-(3-chlorophenyl)-1-[(2-fluorophenyl)methyl]-7-prop-2-enylpurine-2,6-dione
CID 46060885
2-[[3-(3-chlorophenyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxopurin-7-yl]methyl]benzonitrile
CID 42863091
3-(3-chlorophenyl)-7-[(2-fluorophenyl)methyl]-1-prop-2-enylpurine-2,6-dione
CID 46047398
1-benzyl-3-(3-fluorophenyl)-7-[(2-methylphenyl)methyl]purine-2,6-dione
CID 46061356
7-[(3-chlorophenyl)methyl]-3-(3-fluorophenyl)-1-(3-methylbutyl)purine-2,6-dione
CID 46047055
7-[(3,4-difluorophenyl)methyl]-1-ethyl-3-(3-fluorophenyl)purine-2,6-dione
CID 46047031
7-benzyl-1-(cyclopropylmethyl)-3-(3-fluorophenyl)purine-2,6-dione
CID 46046950
7-[(3-fluorophenyl)methyl]-1-(2-methylpropyl)-3-phenylpurine-2,6-dione
CID 46047394
7-[(3-chlorophenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione
CID 46060732
7-[(2-chlorophenyl)methyl]-3-(3-fluorophenyl)-1-prop-2-enylpurine-2,6-dione
CID 46061729
1-benzyl-3-(4-chlorophenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 42862810

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-1-[(2-fluorophenyl)methyl]-7-[(3-fluorophenyl)methyl]purine-2,6-dione?
The IUPAC name of 3-(3-chlorophenyl)-1-[(2-fluorophenyl)methyl]-7-[(3-fluorophenyl)methyl]purine-2,6-dione (CID 46061319) is 3-(3-chlorophenyl)-1-[(2-fluorophenyl)methyl]-7-[(3-fluorophenyl)methyl]purine-2,6-dione.
What is the SMILES notation for 3-(3-chlorophenyl)-1-[(2-fluorophenyl)methyl]-7-[(3-fluorophenyl)methyl]purine-2,6-dione?
The canonical SMILES for 3-(3-chlorophenyl)-1-[(2-fluorophenyl)methyl]-7-[(3-fluorophenyl)methyl]purine-2,6-dione is O=c1c2c(ncn2Cc2cccc(F)c2)n(-c2cccc(Cl)c2)c(=O)n1Cc1ccccc1F.
What is the InChIKey of 3-(3-chlorophenyl)-1-[(2-fluorophenyl)methyl]-7-[(3-fluorophenyl)methyl]purine-2,6-dione?
The InChIKey is CTENLOIVWYNCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClF2N4O2/c26-18-7-4-9-20(12-18)32-23-22(30(15-29-23)13-16-5-3-8-19(27)11-16)24(33)31(25(32)34)14-17-6-1-2-10-21(17)28/h1-12,15H,13-14H2.
What are the key properties of 3-(3-chlorophenyl)-1-[(2-fluorophenyl)methyl]-7-[(3-fluorophenyl)methyl]purine-2,6-dione?
3-(3-chlorophenyl)-1-[(2-fluorophenyl)methyl]-7-[(3-fluorophenyl)methyl]purine-2,6-dione has a molecular weight of 478.89 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-1-[(2-fluorophenyl)methyl]-7-[(3-fluorophenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 46061319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).