3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]benzonitrile

C14H14FN5 — CID 80760830

IUPAC3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]benzonitrile
SMILESCCCNc1ncc(F)c(Nc2cccc(C#N)c2)n1
InChIInChI=1S/C14H14FN5/c1-2-6-17-14-18-9-12(15)13(20-14)19-11-5-3-4-10(7-11)8-16/h3-5,7,9H,2,6H2,1H3,(H2,17,18,19,20)
InChIKeyZXQILGIFJBJVCU-UHFFFAOYSA-N
MW271.30 g/mol
LogP3.05
Rot. Bonds5

About 3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]benzonitrile

3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]benzonitrile (PubChem CID 80760830) has the molecular formula C14H14FN5 and a molecular weight of 271.30 g/mol. Its IUPAC name is 3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]benzonitrile
PubChem CID80760830
Molecular FormulaC14H14FN5
Molecular Weight271.30 g/mol
Exact Mass271.12
IUPAC Name3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]benzonitrile
SMILESCCCNc1ncc(F)c(Nc2cccc(C#N)c2)n1
InChIInChI=1S/C14H14FN5/c1-2-6-17-14-18-9-12(15)13(20-14)19-11-5-3-4-10(7-11)8-16/h3-5,7,9H,2,6H2,1H3,(H2,17,18,19,20)
InChIKeyZXQILGIFJBJVCU-UHFFFAOYSA-N
XLogP3.05
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]benzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

4-N-(3-bromo-4-fluorophenyl)-5-fluoro-2-N-propylpyrimidine-2,4-diamine
CID 104781958
3-[(2-amino-5-fluoropyrimidin-4-yl)amino]benzonitrile
CID 80760407
5-fluoro-4-N-(3-fluoro-4-methoxyphenyl)-2-N-propylpyrimidine-2,4-diamine
CID 80773415
3-[[5-fluoro-4-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]anilino]pyrimidin-2-yl]amino]benzonitrile
CID 66939183
3-[[5-methyl-2-(methylamino)pyrimidin-4-yl]amino]benzonitrile
CID 80761291
3-[5-fluoro-2-(propylamino)pyrimidin-4-yl]oxy-4-methylbenzonitrile
CID 107662517
4-N-(2-chlorophenyl)-5-fluoro-2-N-propylpyrimidine-2,4-diamine
CID 80761320
3-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]benzonitrile
CID 80760907
4-N-(4-fluoro-3-methylphenyl)-5-methyl-2-N-propylpyrimidine-2,4-diamine
CID 80824532
5-fluoro-4-N-(2-methylbutan-2-yl)-2-N-propylpyrimidine-2,4-diamine
CID 80767954
5-fluoro-4-N-[2-(3-fluorophenyl)ethyl]-2-N-propylpyrimidine-2,4-diamine
CID 80774383
5-fluoro-4-N-(2-phenoxyethyl)-2-N-propylpyrimidine-2,4-diamine
CID 80791778

Frequently Asked Questions

What is the IUPAC name of 3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]benzonitrile (CID 80760830) is 3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]benzonitrile is CCCNc1ncc(F)c(Nc2cccc(C#N)c2)n1.
What is the InChIKey of 3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is ZXQILGIFJBJVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN5/c1-2-6-17-14-18-9-12(15)13(20-14)19-11-5-3-4-10(7-11)8-16/h3-5,7,9H,2,6H2,1H3,(H2,17,18,19,20).
What are the key properties of 3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]benzonitrile?
3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]benzonitrile has a molecular weight of 271.30 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 80760830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).