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

C20H20ClFN6OS — CID 102467411

IUPAC6-(3-chloro-4-fluoroanilino)-2-(3-morpholin-4-ylpropylamino)-[1,3]thiazolo[4,5-b]pyridine-5-carbonitrile
SMILESN#Cc1nc2nc(NCCCN3CCOCC3)sc2cc1Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C20H20ClFN6OS/c21-14-10-13(2-3-15(14)22)25-16-11-18-19(26-17(16)12-23)27-20(30-18)24-4-1-5-28-6-8-29-9-7-28/h2-3,10-11,25H,1,4-9H2,(H,24,26,27)
InChIKeyOGZTZJXQHKSWFN-UHFFFAOYSA-N
MW446.94 g/mol
LogP4.23
Rot. Bonds7

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

6-(3-chloro-4-fluoroanilino)-2-(3-morpholin-4-ylpropylamino)-[1,3]thiazolo[4,5-b]pyridine-5-carbonitrile (PubChem CID 102467411) has the molecular formula C20H20ClFN6OS and a molecular weight of 446.94 g/mol. Its IUPAC name is 6-(3-chloro-4-fluoroanilino)-2-(3-morpholin-4-ylpropylamino)-[1,3]thiazolo[4,5-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name6-(3-chloro-4-fluoroanilino)-2-(3-morpholin-4-ylpropylamino)-[1,3]thiazolo[4,5-b]pyridine-5-carbonitrile
PubChem CID102467411
Molecular FormulaC20H20ClFN6OS
Molecular Weight446.94 g/mol
Exact Mass446.11
IUPAC Name6-(3-chloro-4-fluoroanilino)-2-(3-morpholin-4-ylpropylamino)-[1,3]thiazolo[4,5-b]pyridine-5-carbonitrile
SMILESN#Cc1nc2nc(NCCCN3CCOCC3)sc2cc1Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C20H20ClFN6OS/c21-14-10-13(2-3-15(14)22)25-16-11-18-19(26-17(16)12-23)27-20(30-18)24-4-1-5-28-6-8-29-9-7-28/h2-3,10-11,25H,1,4-9H2,(H,24,26,27)
InChIKeyOGZTZJXQHKSWFN-UHFFFAOYSA-N
XLogP4.23
TPSA86.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.94
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-4-fluorophenyl)-6-fluoro-7-(4-morpholin-4-ylbutyl)pyrido[3,2-d]pyrimidin-4-amine
CID 10812706
2-amino-5-(3-morpholin-4-ylpropylamino)benzonitrile
CID 115499071
7-(3-chloroanilino)-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;7-(3-chloroanilino)-2-(2-morpholin-4-ylethylamino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;2-morpholin-4-ylethanamine
CID 157180341
5-(3-chloro-4-fluorophenyl)-2-N-[3-(4-methylpiperazin-1-yl)propyl]-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine
CID 87839031
4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-2-N-(4-fluorophenyl)-6-N-(3-morpholin-4-ylpropyl)-1,3,5-triazine-2,4,6-triamine
CID 90666697
N-(3-chloro-4-fluorophenyl)-5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine
CID 127049195
3-(3-chloro-4-fluoroanilino)-N-(2-morpholin-4-ylethyl)propanamide
CID 109016616
4-chloro-N-(2-morpholin-4-ylethyl)aniline
CID 28580807
N-[5-[8-(3-chloro-4-fluoroanilino)-7-cyano-1,5-naphthyridin-2-yl]-2-methyl-3-pyridinyl]-2-morpholin-4-ylethanesulfonamide
CID 137371034
4-N-(3-chloro-4-fluorophenyl)-7-(3-morpholin-4-ylpropoxy)quinazoline-4,6-diamine
CID 10137640
2,4,5-trichloro-6-(3-morpholin-4-ylpropylamino)pyridine-3-carbonitrile
CID 36662494
2-N-(4-chlorophenyl)-4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-N-(3-morpholin-4-ylpropyl)-1,3,5-triazine-2,4,6-triamine
CID 90666705

Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-4-fluoroanilino)-2-(3-morpholin-4-ylpropylamino)-[1,3]thiazolo[4,5-b]pyridine-5-carbonitrile?
The IUPAC name of 6-(3-chloro-4-fluoroanilino)-2-(3-morpholin-4-ylpropylamino)-[1,3]thiazolo[4,5-b]pyridine-5-carbonitrile (CID 102467411) is 6-(3-chloro-4-fluoroanilino)-2-(3-morpholin-4-ylpropylamino)-[1,3]thiazolo[4,5-b]pyridine-5-carbonitrile.
What is the SMILES notation for 6-(3-chloro-4-fluoroanilino)-2-(3-morpholin-4-ylpropylamino)-[1,3]thiazolo[4,5-b]pyridine-5-carbonitrile?
The canonical SMILES for 6-(3-chloro-4-fluoroanilino)-2-(3-morpholin-4-ylpropylamino)-[1,3]thiazolo[4,5-b]pyridine-5-carbonitrile is N#Cc1nc2nc(NCCCN3CCOCC3)sc2cc1Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 6-(3-chloro-4-fluoroanilino)-2-(3-morpholin-4-ylpropylamino)-[1,3]thiazolo[4,5-b]pyridine-5-carbonitrile?
The InChIKey is OGZTZJXQHKSWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN6OS/c21-14-10-13(2-3-15(14)22)25-16-11-18-19(26-17(16)12-23)27-20(30-18)24-4-1-5-28-6-8-29-9-7-28/h2-3,10-11,25H,1,4-9H2,(H,24,26,27).
What are the key properties of 6-(3-chloro-4-fluoroanilino)-2-(3-morpholin-4-ylpropylamino)-[1,3]thiazolo[4,5-b]pyridine-5-carbonitrile?
6-(3-chloro-4-fluoroanilino)-2-(3-morpholin-4-ylpropylamino)-[1,3]thiazolo[4,5-b]pyridine-5-carbonitrile has a molecular weight of 446.94 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-4-fluoroanilino)-2-(3-morpholin-4-ylpropylamino)-[1,3]thiazolo[4,5-b]pyridine-5-carbonitrile is sourced from PubChem (CID 102467411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).