3-[(2-chloro-9-propan-2-ylpurin-6-yl)amino]-5-(trifluoromethyl)benzonitrile

C16H12ClF3N6 — CID 176909206

IUPAC3-[(2-chloro-9-propan-2-ylpurin-6-yl)amino]-5-(trifluoromethyl)benzonitrile
SMILESCC(C)n1cnc2c(Nc3cc(C#N)cc(C(F)(F)F)c3)nc(Cl)nc21
InChIInChI=1S/C16H12ClF3N6/c1-8(2)26-7-22-12-13(24-15(17)25-14(12)26)23-11-4-9(6-21)3-10(5-11)16(18,19)20/h3-5,7-8H,1-2H3,(H,23,24,25)
InChIKeyIITYPJNDBJAGBV-UHFFFAOYSA-N
MW380.76 g/mol
LogP4.69
Rot. Bonds3

About 3-[(2-chloro-9-propan-2-ylpurin-6-yl)amino]-5-(trifluoromethyl)benzonitrile

3-[(2-chloro-9-propan-2-ylpurin-6-yl)amino]-5-(trifluoromethyl)benzonitrile (PubChem CID 176909206) has the molecular formula C16H12ClF3N6 and a molecular weight of 380.76 g/mol. Its IUPAC name is 3-[(2-chloro-9-propan-2-ylpurin-6-yl)amino]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-[(2-chloro-9-propan-2-ylpurin-6-yl)amino]-5-(trifluoromethyl)benzonitrile
PubChem CID176909206
Molecular FormulaC16H12ClF3N6
Molecular Weight380.76 g/mol
Exact Mass380.08
IUPAC Name3-[(2-chloro-9-propan-2-ylpurin-6-yl)amino]-5-(trifluoromethyl)benzonitrile
SMILESCC(C)n1cnc2c(Nc3cc(C#N)cc(C(F)(F)F)c3)nc(Cl)nc21
InChIInChI=1S/C16H12ClF3N6/c1-8(2)26-7-22-12-13(24-15(17)25-14(12)26)23-11-4-9(6-21)3-10(5-11)16(18,19)20/h3-5,7-8H,1-2H3,(H,23,24,25)
InChIKeyIITYPJNDBJAGBV-UHFFFAOYSA-N
XLogP4.69
TPSA79.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.76
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(2-chloro-9-propan-2-ylpurin-6-yl)amino]-5-(trifluoromethyl)benzonitrile 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 3-[(2-chloro-9-propan-2-ylpurin-6-yl)amino]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-[(2-chloro-9-propan-2-ylpurin-6-yl)amino]-5-(trifluoromethyl)benzonitrile (CID 176909206) is 3-[(2-chloro-9-propan-2-ylpurin-6-yl)amino]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-[(2-chloro-9-propan-2-ylpurin-6-yl)amino]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-[(2-chloro-9-propan-2-ylpurin-6-yl)amino]-5-(trifluoromethyl)benzonitrile is CC(C)n1cnc2c(Nc3cc(C#N)cc(C(F)(F)F)c3)nc(Cl)nc21.
What is the InChIKey of 3-[(2-chloro-9-propan-2-ylpurin-6-yl)amino]-5-(trifluoromethyl)benzonitrile?
The InChIKey is IITYPJNDBJAGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3N6/c1-8(2)26-7-22-12-13(24-15(17)25-14(12)26)23-11-4-9(6-21)3-10(5-11)16(18,19)20/h3-5,7-8H,1-2H3,(H,23,24,25).
What are the key properties of 3-[(2-chloro-9-propan-2-ylpurin-6-yl)amino]-5-(trifluoromethyl)benzonitrile?
3-[(2-chloro-9-propan-2-ylpurin-6-yl)amino]-5-(trifluoromethyl)benzonitrile has a molecular weight of 380.76 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-9-propan-2-ylpurin-6-yl)amino]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 176909206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).