2-[3-chloro-4-[(dimethylamino)methyl]anilino]-7-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile

C22H17Cl2FN6S — CID 58612169

IUPAC2-[3-chloro-4-[(dimethylamino)methyl]anilino]-7-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile
SMILESCN(C)Cc1ccc(Nc2nc3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3s2)cc1Cl
InChIInChI=1S/C22H17Cl2FN6S/c1-31(2)11-12-3-4-15(7-16(12)23)29-22-30-21-20(32-22)19(13(9-26)10-27-21)28-14-5-6-18(25)17(24)8-14/h3-8,10H,11H2,1-2H3,(H2,27,28,29,30)
InChIKeyKHVKXYPEUQXERE-UHFFFAOYSA-N
MW487.39 g/mol
LogP6.56
Rot. Bonds6

About 2-[3-chloro-4-[(dimethylamino)methyl]anilino]-7-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile

2-[3-chloro-4-[(dimethylamino)methyl]anilino]-7-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile (PubChem CID 58612169) has the molecular formula C22H17Cl2FN6S and a molecular weight of 487.39 g/mol. Its IUPAC name is 2-[3-chloro-4-[(dimethylamino)methyl]anilino]-7-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile.

Molecular Properties

Compound Name2-[3-chloro-4-[(dimethylamino)methyl]anilino]-7-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile
PubChem CID58612169
Molecular FormulaC22H17Cl2FN6S
Molecular Weight487.39 g/mol
Exact Mass486.06
IUPAC Name2-[3-chloro-4-[(dimethylamino)methyl]anilino]-7-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile
SMILESCN(C)Cc1ccc(Nc2nc3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3s2)cc1Cl
InChIInChI=1S/C22H17Cl2FN6S/c1-31(2)11-12-3-4-15(7-16(12)23)29-22-30-21-20(32-22)19(13(9-26)10-27-21)28-14-5-6-18(25)17(24)8-14/h3-8,10H,11H2,1-2H3,(H2,27,28,29,30)
InChIKeyKHVKXYPEUQXERE-UHFFFAOYSA-N
XLogP6.56
TPSA76.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.39
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[(dimethylamino)methyl]anilino]-7-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile?
The IUPAC name of 2-[3-chloro-4-[(dimethylamino)methyl]anilino]-7-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile (CID 58612169) is 2-[3-chloro-4-[(dimethylamino)methyl]anilino]-7-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile.
What is the SMILES notation for 2-[3-chloro-4-[(dimethylamino)methyl]anilino]-7-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile?
The canonical SMILES for 2-[3-chloro-4-[(dimethylamino)methyl]anilino]-7-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile is CN(C)Cc1ccc(Nc2nc3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3s2)cc1Cl.
What is the InChIKey of 2-[3-chloro-4-[(dimethylamino)methyl]anilino]-7-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile?
The InChIKey is KHVKXYPEUQXERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2FN6S/c1-31(2)11-12-3-4-15(7-16(12)23)29-22-30-21-20(32-22)19(13(9-26)10-27-21)28-14-5-6-18(25)17(24)8-14/h3-8,10H,11H2,1-2H3,(H2,27,28,29,30).
What are the key properties of 2-[3-chloro-4-[(dimethylamino)methyl]anilino]-7-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile?
2-[3-chloro-4-[(dimethylamino)methyl]anilino]-7-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile has a molecular weight of 487.39 g/mol, XLogP of 6.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-[(dimethylamino)methyl]anilino]-7-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile is sourced from PubChem (CID 58612169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).