6-[2-[[2-[2-chloro-5-(trifluoromethyl)phenyl]quinazolin-4-yl]amino]ethylamino]pyridine-3-carbonitrile

C23H16ClF3N6 — CID 59106752

IUPAC6-[2-[[2-[2-chloro-5-(trifluoromethyl)phenyl]quinazolin-4-yl]amino]ethylamino]pyridine-3-carbonitrile
SMILESN#Cc1ccc(NCCNc2nc(-c3cc(C(F)(F)F)ccc3Cl)nc3ccccc23)nc1
InChIInChI=1S/C23H16ClF3N6/c24-18-7-6-15(23(25,26)27)11-17(18)22-32-19-4-2-1-3-16(19)21(33-22)30-10-9-29-20-8-5-14(12-28)13-31-20/h1-8,11,13H,9-10H2,(H,29,31)(H,30,32,33)
InChIKeyKTWCGVZOASUSCU-UHFFFAOYSA-N
MW468.87 g/mol
LogP5.76
Rot. Bonds6

About 6-[2-[[2-[2-chloro-5-(trifluoromethyl)phenyl]quinazolin-4-yl]amino]ethylamino]pyridine-3-carbonitrile

6-[2-[[2-[2-chloro-5-(trifluoromethyl)phenyl]quinazolin-4-yl]amino]ethylamino]pyridine-3-carbonitrile (PubChem CID 59106752) has the molecular formula C23H16ClF3N6 and a molecular weight of 468.87 g/mol. Its IUPAC name is 6-[2-[[2-[2-chloro-5-(trifluoromethyl)phenyl]quinazolin-4-yl]amino]ethylamino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[2-[[2-[2-chloro-5-(trifluoromethyl)phenyl]quinazolin-4-yl]amino]ethylamino]pyridine-3-carbonitrile
PubChem CID59106752
Molecular FormulaC23H16ClF3N6
Molecular Weight468.87 g/mol
Exact Mass468.11
IUPAC Name6-[2-[[2-[2-chloro-5-(trifluoromethyl)phenyl]quinazolin-4-yl]amino]ethylamino]pyridine-3-carbonitrile
SMILESN#Cc1ccc(NCCNc2nc(-c3cc(C(F)(F)F)ccc3Cl)nc3ccccc23)nc1
InChIInChI=1S/C23H16ClF3N6/c24-18-7-6-15(23(25,26)27)11-17(18)22-32-19-4-2-1-3-16(19)21(33-22)30-10-9-29-20-8-5-14(12-28)13-31-20/h1-8,11,13H,9-10H2,(H,29,31)(H,30,32,33)
InChIKeyKTWCGVZOASUSCU-UHFFFAOYSA-N
XLogP5.76
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.87
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-[2-[[2-[2-chloro-5-(trifluoromethyl)phenyl]quinazolin-4-yl]amino]ethylamino]pyridine-3-carbonitrile with MolForge

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Related Compounds

Tpl2 Kinase Inhibitor
CID 9549300
N1-(7-chloroquinolin-4-yl)-N3-(6-methyl-2-(piperidin-1-yl)pyrimidin-4-yl)propane-1,3-diamine
CID 70684938
4-[(3-chloro-4-fluorophenyl)amino]-6-[(1H-imidazol-4-ylmethyl)amino]-8-(trifluoromethyl)quinoline-3-carbonitrile
CID 17759556
3-[4-({2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl}amino)butyl]guanidine
CID 22667956
N-(2-aminoethyl)-2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-amine
CID 25190632
N-(7-chloroquinolin-4-yl)-N'-methyl-N'-[3-(quinolin-2-ylamino)propyl]propane-1,3-diamine
CID 91884589
N-(3-chlorophenyl)-2-pyridin-4-ylquinazolin-4-amine
CID 929366
N-benzyl-2-pyridin-2-ylquinazolin-4-amine
CID 936435
Phenethyl-(2-pyridin-2-yl-quinazolin-4-yl)-amine
CID 937982
N-[(3-chlorophenyl)methyl]-2-pyridin-3-ylquinazolin-4-amine
CID 2465035
N-(4-aminobutyl)-2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-amine
CID 12084396
N-(6-aminohexyl)-2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-amine
CID 12093949

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[2-[2-chloro-5-(trifluoromethyl)phenyl]quinazolin-4-yl]amino]ethylamino]pyridine-3-carbonitrile?
The IUPAC name of 6-[2-[[2-[2-chloro-5-(trifluoromethyl)phenyl]quinazolin-4-yl]amino]ethylamino]pyridine-3-carbonitrile (CID 59106752) is 6-[2-[[2-[2-chloro-5-(trifluoromethyl)phenyl]quinazolin-4-yl]amino]ethylamino]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[2-[[2-[2-chloro-5-(trifluoromethyl)phenyl]quinazolin-4-yl]amino]ethylamino]pyridine-3-carbonitrile?
The canonical SMILES for 6-[2-[[2-[2-chloro-5-(trifluoromethyl)phenyl]quinazolin-4-yl]amino]ethylamino]pyridine-3-carbonitrile is N#Cc1ccc(NCCNc2nc(-c3cc(C(F)(F)F)ccc3Cl)nc3ccccc23)nc1.
What is the InChIKey of 6-[2-[[2-[2-chloro-5-(trifluoromethyl)phenyl]quinazolin-4-yl]amino]ethylamino]pyridine-3-carbonitrile?
The InChIKey is KTWCGVZOASUSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF3N6/c24-18-7-6-15(23(25,26)27)11-17(18)22-32-19-4-2-1-3-16(19)21(33-22)30-10-9-29-20-8-5-14(12-28)13-31-20/h1-8,11,13H,9-10H2,(H,29,31)(H,30,32,33).
What are the key properties of 6-[2-[[2-[2-chloro-5-(trifluoromethyl)phenyl]quinazolin-4-yl]amino]ethylamino]pyridine-3-carbonitrile?
6-[2-[[2-[2-chloro-5-(trifluoromethyl)phenyl]quinazolin-4-yl]amino]ethylamino]pyridine-3-carbonitrile has a molecular weight of 468.87 g/mol, XLogP of 5.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[2-[2-chloro-5-(trifluoromethyl)phenyl]quinazolin-4-yl]amino]ethylamino]pyridine-3-carbonitrile is sourced from PubChem (CID 59106752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).