2-[[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]amino]ethanol

C21H19N7OS — CID 86696263

IUPAC2-[[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]amino]ethanol
SMILESCn1cc(-c2ccc3nnc(Sc4ccc5ncc(NCCO)cc5c4)n3c2)cn1
InChIInChI=1S/C21H19N7OS/c1-27-12-16(10-24-27)14-2-5-20-25-26-21(28(20)13-14)30-18-3-4-19-15(9-18)8-17(11-23-19)22-6-7-29/h2-5,8-13,22,29H,6-7H2,1H3
InChIKeyAFMYBPPIQTYSEC-UHFFFAOYSA-N
MW417.50 g/mol
LogP3.23
Rot. Bonds6

About 2-[[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]amino]ethanol

2-[[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]amino]ethanol (PubChem CID 86696263) has the molecular formula C21H19N7OS and a molecular weight of 417.50 g/mol. Its IUPAC name is 2-[[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]amino]ethanol
PubChem CID86696263
Molecular FormulaC21H19N7OS
Molecular Weight417.50 g/mol
Exact Mass417.14
IUPAC Name2-[[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]amino]ethanol
SMILESCn1cc(-c2ccc3nnc(Sc4ccc5ncc(NCCO)cc5c4)n3c2)cn1
InChIInChI=1S/C21H19N7OS/c1-27-12-16(10-24-27)14-2-5-20-25-26-21(28(20)13-14)30-18-3-4-19-15(9-18)8-17(11-23-19)22-6-7-29/h2-5,8-13,22,29H,6-7H2,1H3
InChIKeyAFMYBPPIQTYSEC-UHFFFAOYSA-N
XLogP3.23
TPSA93.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]amino]ethanol?
The IUPAC name of 2-[[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]amino]ethanol (CID 86696263) is 2-[[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]amino]ethanol.
What is the SMILES notation for 2-[[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]amino]ethanol?
The canonical SMILES for 2-[[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]amino]ethanol is Cn1cc(-c2ccc3nnc(Sc4ccc5ncc(NCCO)cc5c4)n3c2)cn1.
What is the InChIKey of 2-[[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]amino]ethanol?
The InChIKey is AFMYBPPIQTYSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7OS/c1-27-12-16(10-24-27)14-2-5-20-25-26-21(28(20)13-14)30-18-3-4-19-15(9-18)8-17(11-23-19)22-6-7-29/h2-5,8-13,22,29H,6-7H2,1H3.
What are the key properties of 2-[[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]amino]ethanol?
2-[[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]amino]ethanol has a molecular weight of 417.50 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]amino]ethanol is sourced from PubChem (CID 86696263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).