6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(oxan-4-yl)quinolin-3-amine

C24H23N7OS — CID 89443384

IUPAC6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(oxan-4-yl)quinolin-3-amine
SMILESCn1cc(-c2ccc3nnc(Sc4ccc5ncc(NC6CCOCC6)cc5c4)n3c2)cn1
InChIInChI=1S/C24H23N7OS/c1-30-14-18(12-26-30)16-2-5-23-28-29-24(31(23)15-16)33-21-3-4-22-17(11-21)10-20(13-25-22)27-19-6-8-32-9-7-19/h2-5,10-15,19,27H,6-9H2,1H3
InChIKeyQNHDRQPDUJZMKZ-UHFFFAOYSA-N
MW457.56 g/mol
LogP4.42
Rot. Bonds5

About 6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(oxan-4-yl)quinolin-3-amine

6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(oxan-4-yl)quinolin-3-amine (PubChem CID 89443384) has the molecular formula C24H23N7OS and a molecular weight of 457.56 g/mol. Its IUPAC name is 6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(oxan-4-yl)quinolin-3-amine.

Molecular Properties

Compound Name6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(oxan-4-yl)quinolin-3-amine
PubChem CID89443384
Molecular FormulaC24H23N7OS
Molecular Weight457.56 g/mol
Exact Mass457.17
IUPAC Name6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(oxan-4-yl)quinolin-3-amine
SMILESCn1cc(-c2ccc3nnc(Sc4ccc5ncc(NC6CCOCC6)cc5c4)n3c2)cn1
InChIInChI=1S/C24H23N7OS/c1-30-14-18(12-26-30)16-2-5-23-28-29-24(31(23)15-16)33-21-3-4-22-17(11-21)10-20(13-25-22)27-19-6-8-32-9-7-19/h2-5,10-15,19,27H,6-9H2,1H3
InChIKeyQNHDRQPDUJZMKZ-UHFFFAOYSA-N
XLogP4.42
TPSA82.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(oxan-4-yl)quinolin-3-amine?
The IUPAC name of 6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(oxan-4-yl)quinolin-3-amine (CID 89443384) is 6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(oxan-4-yl)quinolin-3-amine.
What is the SMILES notation for 6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(oxan-4-yl)quinolin-3-amine?
The canonical SMILES for 6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(oxan-4-yl)quinolin-3-amine is Cn1cc(-c2ccc3nnc(Sc4ccc5ncc(NC6CCOCC6)cc5c4)n3c2)cn1.
What is the InChIKey of 6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(oxan-4-yl)quinolin-3-amine?
The InChIKey is QNHDRQPDUJZMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7OS/c1-30-14-18(12-26-30)16-2-5-23-28-29-24(31(23)15-16)33-21-3-4-22-17(11-21)10-20(13-25-22)27-19-6-8-32-9-7-19/h2-5,10-15,19,27H,6-9H2,1H3.
What are the key properties of 6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(oxan-4-yl)quinolin-3-amine?
6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(oxan-4-yl)quinolin-3-amine has a molecular weight of 457.56 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(oxan-4-yl)quinolin-3-amine is sourced from PubChem (CID 89443384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).