2-[[3-(3-chlorophenyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxopurin-7-yl]methyl]benzonitrile

C26H17ClFN5O2 — CID 42863091

IUPAC2-[[3-(3-chlorophenyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxopurin-7-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1cnc2c1c(=O)n(Cc1ccccc1F)c(=O)n2-c1cccc(Cl)c1
InChIInChI=1S/C26H17ClFN5O2/c27-20-9-5-10-21(12-20)33-24-23(31(16-30-24)14-18-7-2-1-6-17(18)13-29)25(34)32(26(33)35)15-19-8-3-4-11-22(19)28/h1-12,16H,14-15H2
InChIKeyYJVKSKWGOBTZKU-UHFFFAOYSA-N
MW485.91 g/mol
LogP4.11
Rot. Bonds5

About 2-[[3-(3-chlorophenyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxopurin-7-yl]methyl]benzonitrile

2-[[3-(3-chlorophenyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxopurin-7-yl]methyl]benzonitrile (PubChem CID 42863091) has the molecular formula C26H17ClFN5O2 and a molecular weight of 485.91 g/mol. Its IUPAC name is 2-[[3-(3-chlorophenyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxopurin-7-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[3-(3-chlorophenyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxopurin-7-yl]methyl]benzonitrile
PubChem CID42863091
Molecular FormulaC26H17ClFN5O2
Molecular Weight485.91 g/mol
Exact Mass485.11
IUPAC Name2-[[3-(3-chlorophenyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxopurin-7-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1cnc2c1c(=O)n(Cc1ccccc1F)c(=O)n2-c1cccc(Cl)c1
InChIInChI=1S/C26H17ClFN5O2/c27-20-9-5-10-21(12-20)33-24-23(31(16-30-24)14-18-7-2-1-6-17(18)13-29)25(34)32(26(33)35)15-19-8-3-4-11-22(19)28/h1-12,16H,14-15H2
InChIKeyYJVKSKWGOBTZKU-UHFFFAOYSA-N
XLogP4.11
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.91
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(3-chlorophenyl)-1-[(2-fluorophenyl)methyl]-7-[(3-fluorophenyl)methyl]purine-2,6-dione
CID 46061319
3-(3-chlorophenyl)-1-[(2-fluorophenyl)methyl]-7-prop-2-enylpurine-2,6-dione
CID 46060885
3-(3-chlorophenyl)-7-[(2-fluorophenyl)methyl]-1-prop-2-enylpurine-2,6-dione
CID 46047398
2-[[3-(4-chlorophenyl)-2,6-dioxo-1-(2-phenylethyl)purin-7-yl]methyl]benzonitrile
CID 46062062
2-[[1-(furan-2-ylmethyl)-2,6-dioxo-3-phenylpurin-7-yl]methyl]benzonitrile
CID 46061944
2-[[1-ethyl-3-(4-methylphenyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile
CID 42863097
7-[(2-fluorophenyl)methyl]-1-(2-methoxyethyl)-3-(3-methoxyphenyl)purine-2,6-dione
CID 42862730
3-(3-chlorophenyl)-7-[(2-chlorophenyl)methyl]-1-(2-methoxyethyl)purine-2,6-dione
CID 46061674
1-benzyl-3-(3-fluorophenyl)-7-[(2-methylphenyl)methyl]purine-2,6-dione
CID 46061356
2-[[2,6-dioxo-1-(2-phenylethyl)-3-(4-propan-2-ylphenyl)purin-7-yl]methyl]benzonitrile
CID 46061886
1-ethyl-7-[(2-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione
CID 46047611
3-(3-chlorophenyl)-7-[(2-methoxyphenyl)methyl]-1-prop-2-enylpurine-2,6-dione
CID 46047415

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-chlorophenyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxopurin-7-yl]methyl]benzonitrile?
The IUPAC name of 2-[[3-(3-chlorophenyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxopurin-7-yl]methyl]benzonitrile (CID 42863091) is 2-[[3-(3-chlorophenyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxopurin-7-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[3-(3-chlorophenyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxopurin-7-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[3-(3-chlorophenyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxopurin-7-yl]methyl]benzonitrile is N#Cc1ccccc1Cn1cnc2c1c(=O)n(Cc1ccccc1F)c(=O)n2-c1cccc(Cl)c1.
What is the InChIKey of 2-[[3-(3-chlorophenyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxopurin-7-yl]methyl]benzonitrile?
The InChIKey is YJVKSKWGOBTZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17ClFN5O2/c27-20-9-5-10-21(12-20)33-24-23(31(16-30-24)14-18-7-2-1-6-17(18)13-29)25(34)32(26(33)35)15-19-8-3-4-11-22(19)28/h1-12,16H,14-15H2.
What are the key properties of 2-[[3-(3-chlorophenyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxopurin-7-yl]methyl]benzonitrile?
2-[[3-(3-chlorophenyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxopurin-7-yl]methyl]benzonitrile has a molecular weight of 485.91 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-chlorophenyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxopurin-7-yl]methyl]benzonitrile is sourced from PubChem (CID 42863091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).