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

C23H21FN6S — CID 89099310

IUPAC2-[4-[(dimethylamino)methyl]anilino]-7-(4-fluoro-3-methylanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile
SMILESCc1cc(Nc2c(C#N)cnc3nc(Nc4ccc(CN(C)C)cc4)sc23)ccc1F
InChIInChI=1S/C23H21FN6S/c1-14-10-18(8-9-19(14)24)27-20-16(11-25)12-26-22-21(20)31-23(29-22)28-17-6-4-15(5-7-17)13-30(2)3/h4-10,12H,13H2,1-3H3,(H2,26,27,28,29)
InChIKeyMIWIXODKULXSRJ-UHFFFAOYSA-N
MW432.53 g/mol
LogP5.56
Rot. Bonds6

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

2-[4-[(dimethylamino)methyl]anilino]-7-(4-fluoro-3-methylanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile (PubChem CID 89099310) has the molecular formula C23H21FN6S and a molecular weight of 432.53 g/mol. Its IUPAC name is 2-[4-[(dimethylamino)methyl]anilino]-7-(4-fluoro-3-methylanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile.

Molecular Properties

Compound Name2-[4-[(dimethylamino)methyl]anilino]-7-(4-fluoro-3-methylanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile
PubChem CID89099310
Molecular FormulaC23H21FN6S
Molecular Weight432.53 g/mol
Exact Mass432.15
IUPAC Name2-[4-[(dimethylamino)methyl]anilino]-7-(4-fluoro-3-methylanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile
SMILESCc1cc(Nc2c(C#N)cnc3nc(Nc4ccc(CN(C)C)cc4)sc23)ccc1F
InChIInChI=1S/C23H21FN6S/c1-14-10-18(8-9-19(14)24)27-20-16(11-25)12-26-22-21(20)31-23(29-22)28-17-6-4-15(5-7-17)13-30(2)3/h4-10,12H,13H2,1-3H3,(H2,26,27,28,29)
InChIKeyMIWIXODKULXSRJ-UHFFFAOYSA-N
XLogP5.56
TPSA76.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.53
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(dimethylamino)methyl]anilino]-7-(4-fluoro-3-methylanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile?
The IUPAC name of 2-[4-[(dimethylamino)methyl]anilino]-7-(4-fluoro-3-methylanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile (CID 89099310) is 2-[4-[(dimethylamino)methyl]anilino]-7-(4-fluoro-3-methylanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile.
What is the SMILES notation for 2-[4-[(dimethylamino)methyl]anilino]-7-(4-fluoro-3-methylanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile?
The canonical SMILES for 2-[4-[(dimethylamino)methyl]anilino]-7-(4-fluoro-3-methylanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile is Cc1cc(Nc2c(C#N)cnc3nc(Nc4ccc(CN(C)C)cc4)sc23)ccc1F.
What is the InChIKey of 2-[4-[(dimethylamino)methyl]anilino]-7-(4-fluoro-3-methylanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile?
The InChIKey is MIWIXODKULXSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6S/c1-14-10-18(8-9-19(14)24)27-20-16(11-25)12-26-22-21(20)31-23(29-22)28-17-6-4-15(5-7-17)13-30(2)3/h4-10,12H,13H2,1-3H3,(H2,26,27,28,29).
What are the key properties of 2-[4-[(dimethylamino)methyl]anilino]-7-(4-fluoro-3-methylanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile?
2-[4-[(dimethylamino)methyl]anilino]-7-(4-fluoro-3-methylanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile has a molecular weight of 432.53 g/mol, XLogP of 5.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(dimethylamino)methyl]anilino]-7-(4-fluoro-3-methylanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile is sourced from PubChem (CID 89099310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).