N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-5-phenylthieno[2,3-d]pyrimidin-4-amine

C20H12ClF3N6S — CID 16576478

IUPACN-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-5-phenylthieno[2,3-d]pyrimidin-4-amine
SMILESFC(F)(F)c1cc(Cl)c2nnc(CNc3ncnc4scc(-c5ccccc5)c34)n2c1
InChIInChI=1S/C20H12ClF3N6S/c21-14-6-12(20(22,23)24)8-30-15(28-29-18(14)30)7-25-17-16-13(11-4-2-1-3-5-11)9-31-19(16)27-10-26-17/h1-6,8-10H,7H2,(H,25,26,27)
InChIKeyCTVGRSUVZUOAII-UHFFFAOYSA-N
MW460.87 g/mol
LogP5.69
Rot. Bonds4

About N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-5-phenylthieno[2,3-d]pyrimidin-4-amine

N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-5-phenylthieno[2,3-d]pyrimidin-4-amine (PubChem CID 16576478) has the molecular formula C20H12ClF3N6S and a molecular weight of 460.87 g/mol. Its IUPAC name is N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-5-phenylthieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-5-phenylthieno[2,3-d]pyrimidin-4-amine
PubChem CID16576478
Molecular FormulaC20H12ClF3N6S
Molecular Weight460.87 g/mol
Exact Mass460.05
IUPAC NameN-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-5-phenylthieno[2,3-d]pyrimidin-4-amine
SMILESFC(F)(F)c1cc(Cl)c2nnc(CNc3ncnc4scc(-c5ccccc5)c34)n2c1
InChIInChI=1S/C20H12ClF3N6S/c21-14-6-12(20(22,23)24)8-30-15(28-29-18(14)30)7-25-17-16-13(11-4-2-1-3-5-11)9-31-19(16)27-10-26-17/h1-6,8-10H,7H2,(H,25,26,27)
InChIKeyCTVGRSUVZUOAII-UHFFFAOYSA-N
XLogP5.69
TPSA68.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.87
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-5-phenylthieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-5-phenylthieno[2,3-d]pyrimidin-4-amine (CID 16576478) is N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-5-phenylthieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-5-phenylthieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-5-phenylthieno[2,3-d]pyrimidin-4-amine is FC(F)(F)c1cc(Cl)c2nnc(CNc3ncnc4scc(-c5ccccc5)c34)n2c1.
What is the InChIKey of N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-5-phenylthieno[2,3-d]pyrimidin-4-amine?
The InChIKey is CTVGRSUVZUOAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF3N6S/c21-14-6-12(20(22,23)24)8-30-15(28-29-18(14)30)7-25-17-16-13(11-4-2-1-3-5-11)9-31-19(16)27-10-26-17/h1-6,8-10H,7H2,(H,25,26,27).
What are the key properties of N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-5-phenylthieno[2,3-d]pyrimidin-4-amine?
N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-5-phenylthieno[2,3-d]pyrimidin-4-amine has a molecular weight of 460.87 g/mol, XLogP of 5.69, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-5-phenylthieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 16576478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).