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

C22H21N7OS — CID 86292509

IUPAC2-[methyl-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-4-yl]amino]ethanol
SMILESCN(CCO)c1ccnc2ccc(Sc3nnc4ccc(-c5cnn(C)c5)cn34)cc12
InChIInChI=1S/C22H21N7OS/c1-27(9-10-30)20-7-8-23-19-5-4-17(11-18(19)20)31-22-26-25-21-6-3-15(14-29(21)22)16-12-24-28(2)13-16/h3-8,11-14,30H,9-10H2,1-2H3
InChIKeyJKIKVQOKFDYEON-UHFFFAOYSA-N
MW431.53 g/mol
LogP3.26
Rot. Bonds6

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

2-[methyl-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-4-yl]amino]ethanol (PubChem CID 86292509) has the molecular formula C22H21N7OS and a molecular weight of 431.53 g/mol. Its IUPAC name is 2-[methyl-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-4-yl]amino]ethanol.

Molecular Properties

Compound Name2-[methyl-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-4-yl]amino]ethanol
PubChem CID86292509
Molecular FormulaC22H21N7OS
Molecular Weight431.53 g/mol
Exact Mass431.15
IUPAC Name2-[methyl-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-4-yl]amino]ethanol
SMILESCN(CCO)c1ccnc2ccc(Sc3nnc4ccc(-c5cnn(C)c5)cn34)cc12
InChIInChI=1S/C22H21N7OS/c1-27(9-10-30)20-7-8-23-19-5-4-17(11-18(19)20)31-22-26-25-21-6-3-15(14-29(21)22)16-12-24-28(2)13-16/h3-8,11-14,30H,9-10H2,1-2H3
InChIKeyJKIKVQOKFDYEON-UHFFFAOYSA-N
XLogP3.26
TPSA84.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-4-yl]amino]ethanol?
The IUPAC name of 2-[methyl-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-4-yl]amino]ethanol (CID 86292509) is 2-[methyl-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-4-yl]amino]ethanol.
What is the SMILES notation for 2-[methyl-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-4-yl]amino]ethanol?
The canonical SMILES for 2-[methyl-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-4-yl]amino]ethanol is CN(CCO)c1ccnc2ccc(Sc3nnc4ccc(-c5cnn(C)c5)cn34)cc12.
What is the InChIKey of 2-[methyl-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-4-yl]amino]ethanol?
The InChIKey is JKIKVQOKFDYEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7OS/c1-27(9-10-30)20-7-8-23-19-5-4-17(11-18(19)20)31-22-26-25-21-6-3-15(14-29(21)22)16-12-24-28(2)13-16/h3-8,11-14,30H,9-10H2,1-2H3.
What are the key properties of 2-[methyl-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-4-yl]amino]ethanol?
2-[methyl-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-4-yl]amino]ethanol has a molecular weight of 431.53 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-4-yl]amino]ethanol is sourced from PubChem (CID 86292509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).