7-(3-chloro-4-fluoroanilino)-2-[[6-(3-morpholin-4-ylpropylamino)-3-pyridinyl]amino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile

C25H24ClFN8OS — CID 58612171

IUPAC7-(3-chloro-4-fluoroanilino)-2-[[6-(3-morpholin-4-ylpropylamino)-3-pyridinyl]amino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile
SMILESN#Cc1cnc2nc(Nc3ccc(NCCCN4CCOCC4)nc3)sc2c1Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C25H24ClFN8OS/c26-19-12-17(2-4-20(19)27)32-22-16(13-28)14-31-24-23(22)37-25(34-24)33-18-3-5-21(30-15-18)29-6-1-7-35-8-10-36-11-9-35/h2-5,12,14-15H,1,6-11H2,(H,29,30)(H2,31,32,33,34)
InChIKeyAHUZCXZVXRGAJY-UHFFFAOYSA-N
MW539.04 g/mol
LogP5.37
Rot. Bonds9

About 7-(3-chloro-4-fluoroanilino)-2-[[6-(3-morpholin-4-ylpropylamino)-3-pyridinyl]amino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile

7-(3-chloro-4-fluoroanilino)-2-[[6-(3-morpholin-4-ylpropylamino)-3-pyridinyl]amino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile (PubChem CID 58612171) has the molecular formula C25H24ClFN8OS and a molecular weight of 539.04 g/mol. Its IUPAC name is 7-(3-chloro-4-fluoroanilino)-2-[[6-(3-morpholin-4-ylpropylamino)-3-pyridinyl]amino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile.

Molecular Properties

Compound Name7-(3-chloro-4-fluoroanilino)-2-[[6-(3-morpholin-4-ylpropylamino)-3-pyridinyl]amino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile
PubChem CID58612171
Molecular FormulaC25H24ClFN8OS
Molecular Weight539.04 g/mol
Exact Mass538.15
IUPAC Name7-(3-chloro-4-fluoroanilino)-2-[[6-(3-morpholin-4-ylpropylamino)-3-pyridinyl]amino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile
SMILESN#Cc1cnc2nc(Nc3ccc(NCCCN4CCOCC4)nc3)sc2c1Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C25H24ClFN8OS/c26-19-12-17(2-4-20(19)27)32-22-16(13-28)14-31-24-23(22)37-25(34-24)33-18-3-5-21(30-15-18)29-6-1-7-35-8-10-36-11-9-35/h2-5,12,14-15H,1,6-11H2,(H,29,30)(H2,31,32,33,34)
InChIKeyAHUZCXZVXRGAJY-UHFFFAOYSA-N
XLogP5.37
TPSA111.02 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.04
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(3-chloro-4-fluoroanilino)-2-[[6-(3-morpholin-4-ylpropylamino)-3-pyridinyl]amino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile?
The IUPAC name of 7-(3-chloro-4-fluoroanilino)-2-[[6-(3-morpholin-4-ylpropylamino)-3-pyridinyl]amino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile (CID 58612171) is 7-(3-chloro-4-fluoroanilino)-2-[[6-(3-morpholin-4-ylpropylamino)-3-pyridinyl]amino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile.
What is the SMILES notation for 7-(3-chloro-4-fluoroanilino)-2-[[6-(3-morpholin-4-ylpropylamino)-3-pyridinyl]amino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile?
The canonical SMILES for 7-(3-chloro-4-fluoroanilino)-2-[[6-(3-morpholin-4-ylpropylamino)-3-pyridinyl]amino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile is N#Cc1cnc2nc(Nc3ccc(NCCCN4CCOCC4)nc3)sc2c1Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 7-(3-chloro-4-fluoroanilino)-2-[[6-(3-morpholin-4-ylpropylamino)-3-pyridinyl]amino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile?
The InChIKey is AHUZCXZVXRGAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN8OS/c26-19-12-17(2-4-20(19)27)32-22-16(13-28)14-31-24-23(22)37-25(34-24)33-18-3-5-21(30-15-18)29-6-1-7-35-8-10-36-11-9-35/h2-5,12,14-15H,1,6-11H2,(H,29,30)(H2,31,32,33,34).
What are the key properties of 7-(3-chloro-4-fluoroanilino)-2-[[6-(3-morpholin-4-ylpropylamino)-3-pyridinyl]amino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile?
7-(3-chloro-4-fluoroanilino)-2-[[6-(3-morpholin-4-ylpropylamino)-3-pyridinyl]amino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile has a molecular weight of 539.04 g/mol, XLogP of 5.37, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chloro-4-fluoroanilino)-2-[[6-(3-morpholin-4-ylpropylamino)-3-pyridinyl]amino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile is sourced from PubChem (CID 58612171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).