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

C22H18ClFN6S — CID 11641022

IUPAC7-(3-chloro-4-fluoroanilino)-2-[4-[(dimethylamino)methyl]anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile
SMILESCN(C)Cc1ccc(Nc2nc3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3s2)cc1
InChIInChI=1S/C22H18ClFN6S/c1-30(2)12-13-3-5-15(6-4-13)28-22-29-21-20(31-22)19(14(10-25)11-26-21)27-16-7-8-18(24)17(23)9-16/h3-9,11H,12H2,1-2H3,(H2,26,27,28,29)
InChIKeyJWNHZHVYIOOWSF-UHFFFAOYSA-N
MW452.95 g/mol
LogP5.90
Rot. Bonds6

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

7-(3-chloro-4-fluoroanilino)-2-[4-[(dimethylamino)methyl]anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile (PubChem CID 11641022) has the molecular formula C22H18ClFN6S and a molecular weight of 452.95 g/mol. Its IUPAC name is 7-(3-chloro-4-fluoroanilino)-2-[4-[(dimethylamino)methyl]anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile.

Molecular Properties

Compound Name7-(3-chloro-4-fluoroanilino)-2-[4-[(dimethylamino)methyl]anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile
PubChem CID11641022
Molecular FormulaC22H18ClFN6S
Molecular Weight452.95 g/mol
Exact Mass452.10
IUPAC Name7-(3-chloro-4-fluoroanilino)-2-[4-[(dimethylamino)methyl]anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile
SMILESCN(C)Cc1ccc(Nc2nc3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3s2)cc1
InChIInChI=1S/C22H18ClFN6S/c1-30(2)12-13-3-5-15(6-4-13)28-22-29-21-20(31-22)19(14(10-25)11-26-21)27-16-7-8-18(24)17(23)9-16/h3-9,11H,12H2,1-2H3,(H2,26,27,28,29)
InChIKeyJWNHZHVYIOOWSF-UHFFFAOYSA-N
XLogP5.90
TPSA76.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.95
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(3-chloro-4-fluoroanilino)-2-[4-[(dimethylamino)methyl]anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile?
The IUPAC name of 7-(3-chloro-4-fluoroanilino)-2-[4-[(dimethylamino)methyl]anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile (CID 11641022) is 7-(3-chloro-4-fluoroanilino)-2-[4-[(dimethylamino)methyl]anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile.
What is the SMILES notation for 7-(3-chloro-4-fluoroanilino)-2-[4-[(dimethylamino)methyl]anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile?
The canonical SMILES for 7-(3-chloro-4-fluoroanilino)-2-[4-[(dimethylamino)methyl]anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile is CN(C)Cc1ccc(Nc2nc3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3s2)cc1.
What is the InChIKey of 7-(3-chloro-4-fluoroanilino)-2-[4-[(dimethylamino)methyl]anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile?
The InChIKey is JWNHZHVYIOOWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN6S/c1-30(2)12-13-3-5-15(6-4-13)28-22-29-21-20(31-22)19(14(10-25)11-26-21)27-16-7-8-18(24)17(23)9-16/h3-9,11H,12H2,1-2H3,(H2,26,27,28,29).
What are the key properties of 7-(3-chloro-4-fluoroanilino)-2-[4-[(dimethylamino)methyl]anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile?
7-(3-chloro-4-fluoroanilino)-2-[4-[(dimethylamino)methyl]anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile has a molecular weight of 452.95 g/mol, XLogP of 5.90, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chloro-4-fluoroanilino)-2-[4-[(dimethylamino)methyl]anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile is sourced from PubChem (CID 11641022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).