2-[3-[1-[[6-chloro-8-(trifluoromethyl)quinazolin-4-yl]amino]ethyl]pyrazin-2-yl]-1,3-thiazole-5-carbonitrile

C19H11ClF3N7S — CID 166541976

IUPAC2-[3-[1-[[6-chloro-8-(trifluoromethyl)quinazolin-4-yl]amino]ethyl]pyrazin-2-yl]-1,3-thiazole-5-carbonitrile
SMILESCC(Nc1ncnc2c(C(F)(F)F)cc(Cl)cc12)c1nccnc1-c1ncc(C#N)s1
InChIInChI=1S/C19H11ClF3N7S/c1-9(14-16(26-3-2-25-14)18-27-7-11(6-24)31-18)30-17-12-4-10(20)5-13(19(21,22)23)15(12)28-8-29-17/h2-5,7-9H,1H3,(H,28,29,30)
InChIKeyCJHVBUABOQPOCH-UHFFFAOYSA-N
MW461.86 g/mol
LogP5.26
Rot. Bonds4

About 2-[3-[1-[[6-chloro-8-(trifluoromethyl)quinazolin-4-yl]amino]ethyl]pyrazin-2-yl]-1,3-thiazole-5-carbonitrile

2-[3-[1-[[6-chloro-8-(trifluoromethyl)quinazolin-4-yl]amino]ethyl]pyrazin-2-yl]-1,3-thiazole-5-carbonitrile (PubChem CID 166541976) has the molecular formula C19H11ClF3N7S and a molecular weight of 461.86 g/mol. Its IUPAC name is 2-[3-[1-[[6-chloro-8-(trifluoromethyl)quinazolin-4-yl]amino]ethyl]pyrazin-2-yl]-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[3-[1-[[6-chloro-8-(trifluoromethyl)quinazolin-4-yl]amino]ethyl]pyrazin-2-yl]-1,3-thiazole-5-carbonitrile
PubChem CID166541976
Molecular FormulaC19H11ClF3N7S
Molecular Weight461.86 g/mol
Exact Mass461.04
IUPAC Name2-[3-[1-[[6-chloro-8-(trifluoromethyl)quinazolin-4-yl]amino]ethyl]pyrazin-2-yl]-1,3-thiazole-5-carbonitrile
SMILESCC(Nc1ncnc2c(C(F)(F)F)cc(Cl)cc12)c1nccnc1-c1ncc(C#N)s1
InChIInChI=1S/C19H11ClF3N7S/c1-9(14-16(26-3-2-25-14)18-27-7-11(6-24)31-18)30-17-12-4-10(20)5-13(19(21,22)23)15(12)28-8-29-17/h2-5,7-9H,1H3,(H,28,29,30)
InChIKeyCJHVBUABOQPOCH-UHFFFAOYSA-N
XLogP5.26
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.86
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[3-[1-[[6-chloro-8-(trifluoromethyl)quinazolin-4-yl]amino]ethyl]pyrazin-2-yl]-1,3-thiazole-5-carbonitrile 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 2-[3-[1-[[6-chloro-8-(trifluoromethyl)quinazolin-4-yl]amino]ethyl]pyrazin-2-yl]-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[3-[1-[[6-chloro-8-(trifluoromethyl)quinazolin-4-yl]amino]ethyl]pyrazin-2-yl]-1,3-thiazole-5-carbonitrile (CID 166541976) is 2-[3-[1-[[6-chloro-8-(trifluoromethyl)quinazolin-4-yl]amino]ethyl]pyrazin-2-yl]-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[3-[1-[[6-chloro-8-(trifluoromethyl)quinazolin-4-yl]amino]ethyl]pyrazin-2-yl]-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[3-[1-[[6-chloro-8-(trifluoromethyl)quinazolin-4-yl]amino]ethyl]pyrazin-2-yl]-1,3-thiazole-5-carbonitrile is CC(Nc1ncnc2c(C(F)(F)F)cc(Cl)cc12)c1nccnc1-c1ncc(C#N)s1.
What is the InChIKey of 2-[3-[1-[[6-chloro-8-(trifluoromethyl)quinazolin-4-yl]amino]ethyl]pyrazin-2-yl]-1,3-thiazole-5-carbonitrile?
The InChIKey is CJHVBUABOQPOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClF3N7S/c1-9(14-16(26-3-2-25-14)18-27-7-11(6-24)31-18)30-17-12-4-10(20)5-13(19(21,22)23)15(12)28-8-29-17/h2-5,7-9H,1H3,(H,28,29,30).
What are the key properties of 2-[3-[1-[[6-chloro-8-(trifluoromethyl)quinazolin-4-yl]amino]ethyl]pyrazin-2-yl]-1,3-thiazole-5-carbonitrile?
2-[3-[1-[[6-chloro-8-(trifluoromethyl)quinazolin-4-yl]amino]ethyl]pyrazin-2-yl]-1,3-thiazole-5-carbonitrile has a molecular weight of 461.86 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-[[6-chloro-8-(trifluoromethyl)quinazolin-4-yl]amino]ethyl]pyrazin-2-yl]-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 166541976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).