5-[[4,6-bis(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]pyridine-2-carbonitrile;hydrochloride

C21H15ClF2N8 — CID 62707276

IUPAC5-[[4,6-bis(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]pyridine-2-carbonitrile;hydrochloride
SMILESCl.N#Cc1ccc(Nc2nc(Nc3ccc(F)cc3)nc(Nc3ccc(F)cc3)n2)cn1
InChIInChI=1S/C21H14F2N8.ClH/c22-13-1-5-15(6-2-13)26-19-29-20(27-16-7-3-14(23)4-8-16)31-21(30-19)28-18-10-9-17(11-24)25-12-18;/h1-10,12H,(H3,26,27,28,29,30,31);1H
InChIKeyBBTMILTUJGEXAU-UHFFFAOYSA-N
MW452.86 g/mol
LogP5.07
Rot. Bonds6

About 5-[[4,6-bis(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]pyridine-2-carbonitrile;hydrochloride

5-[[4,6-bis(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]pyridine-2-carbonitrile;hydrochloride (PubChem CID 62707276) has the molecular formula C21H15ClF2N8 and a molecular weight of 452.86 g/mol. Its IUPAC name is 5-[[4,6-bis(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]pyridine-2-carbonitrile;hydrochloride.

Molecular Properties

Compound Name5-[[4,6-bis(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]pyridine-2-carbonitrile;hydrochloride
PubChem CID62707276
Molecular FormulaC21H15ClF2N8
Molecular Weight452.86 g/mol
Exact Mass452.11
IUPAC Name5-[[4,6-bis(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]pyridine-2-carbonitrile;hydrochloride
SMILESCl.N#Cc1ccc(Nc2nc(Nc3ccc(F)cc3)nc(Nc3ccc(F)cc3)n2)cn1
InChIInChI=1S/C21H14F2N8.ClH/c22-13-1-5-15(6-2-13)26-19-29-20(27-16-7-3-14(23)4-8-16)31-21(30-19)28-18-10-9-17(11-24)25-12-18;/h1-10,12H,(H3,26,27,28,29,30,31);1H
InChIKeyBBTMILTUJGEXAU-UHFFFAOYSA-N
XLogP5.07
TPSA111.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.86
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-[[4,6-bis(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]pyridine-2-carbonitrile;hydrochloride 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 5-[[4,6-bis(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]pyridine-2-carbonitrile;hydrochloride?
The IUPAC name of 5-[[4,6-bis(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]pyridine-2-carbonitrile;hydrochloride (CID 62707276) is 5-[[4,6-bis(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]pyridine-2-carbonitrile;hydrochloride.
What is the SMILES notation for 5-[[4,6-bis(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]pyridine-2-carbonitrile;hydrochloride?
The canonical SMILES for 5-[[4,6-bis(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]pyridine-2-carbonitrile;hydrochloride is Cl.N#Cc1ccc(Nc2nc(Nc3ccc(F)cc3)nc(Nc3ccc(F)cc3)n2)cn1.
What is the InChIKey of 5-[[4,6-bis(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]pyridine-2-carbonitrile;hydrochloride?
The InChIKey is BBTMILTUJGEXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F2N8.ClH/c22-13-1-5-15(6-2-13)26-19-29-20(27-16-7-3-14(23)4-8-16)31-21(30-19)28-18-10-9-17(11-24)25-12-18;/h1-10,12H,(H3,26,27,28,29,30,31);1H.
What are the key properties of 5-[[4,6-bis(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]pyridine-2-carbonitrile;hydrochloride?
5-[[4,6-bis(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]pyridine-2-carbonitrile;hydrochloride has a molecular weight of 452.86 g/mol, XLogP of 5.07, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4,6-bis(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]pyridine-2-carbonitrile;hydrochloride is sourced from PubChem (CID 62707276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).