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

C23H21N7OS — CID 89451640

IUPAC6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(oxolan-3-yl)quinolin-3-amine
SMILESCn1cc(-c2ccc3nnc(Sc4ccc5ncc(NC6CCOC6)cc5c4)n3c2)cn1
InChIInChI=1S/C23H21N7OS/c1-29-12-17(10-25-29)15-2-5-22-27-28-23(30(22)13-15)32-20-3-4-21-16(9-20)8-19(11-24-21)26-18-6-7-31-14-18/h2-5,8-13,18,26H,6-7,14H2,1H3
InChIKeyOFEAZIACSKSQLR-UHFFFAOYSA-N
MW443.54 g/mol
LogP4.03
Rot. Bonds5

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

6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(oxolan-3-yl)quinolin-3-amine (PubChem CID 89451640) has the molecular formula C23H21N7OS and a molecular weight of 443.54 g/mol. Its IUPAC name is 6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(oxolan-3-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-(oxolan-3-yl)quinolin-3-amine
PubChem CID89451640
Molecular FormulaC23H21N7OS
Molecular Weight443.54 g/mol
Exact Mass443.15
IUPAC Name6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(oxolan-3-yl)quinolin-3-amine
SMILESCn1cc(-c2ccc3nnc(Sc4ccc5ncc(NC6CCOC6)cc5c4)n3c2)cn1
InChIInChI=1S/C23H21N7OS/c1-29-12-17(10-25-29)15-2-5-22-27-28-23(30(22)13-15)32-20-3-4-21-16(9-20)8-19(11-24-21)26-18-6-7-31-14-18/h2-5,8-13,18,26H,6-7,14H2,1H3
InChIKeyOFEAZIACSKSQLR-UHFFFAOYSA-N
XLogP4.03
TPSA82.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 54.03
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-(oxolan-3-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-(oxolan-3-yl)quinolin-3-amine (CID 89451640) is 6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(oxolan-3-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-(oxolan-3-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-(oxolan-3-yl)quinolin-3-amine is Cn1cc(-c2ccc3nnc(Sc4ccc5ncc(NC6CCOC6)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-(oxolan-3-yl)quinolin-3-amine?
The InChIKey is OFEAZIACSKSQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7OS/c1-29-12-17(10-25-29)15-2-5-22-27-28-23(30(22)13-15)32-20-3-4-21-16(9-20)8-19(11-24-21)26-18-6-7-31-14-18/h2-5,8-13,18,26H,6-7,14H2,1H3.
What are the key properties of 6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(oxolan-3-yl)quinolin-3-amine?
6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(oxolan-3-yl)quinolin-3-amine has a molecular weight of 443.54 g/mol, XLogP of 4.03, 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-(oxolan-3-yl)quinolin-3-amine is sourced from PubChem (CID 89451640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).