2-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]-6-(2-hydroxyethylamino)pyridine-3,5-dicarbonitrile

C27H23FN6O3S2 — CID 89192400

About 2-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]-6-(2-hydroxyethylamino)pyridine-3,5-dicarbonitrile

2-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]-6-(2-hydroxyethylamino)pyridine-3,5-dicarbonitrile (PubChem CID 89192400) has the molecular formula C27H23FN6O3S2 and a molecular weight of 562.65 g/mol. Its IUPAC name is 2-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]-6-(2-hydroxyethylamino)pyridine-3,5-dicarbonitrile.

Molecular Properties

• Compound Name: 2-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]-6-(2-hydroxyethylamino)pyridine-3,5-dicarbonitrile
• PubChem CID: 89192400
• Molecular Formula: C27H23FN6O3S2
• Molecular Weight: 562.65 g/mol
• Exact Mass: 562.13
• IUPAC Name: 2-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]-6-(2-hydroxyethylamino)pyridine-3,5-dicarbonitrile
• SMILES: N#Cc1c(NCCO)nc(SCc2csc(Nc3ccc(F)cc3)n2)c(C#N)c1-c1ccc(OCCO)cc1
• InChI: InChI=1S/C27H23FN6O3S2/c28-18-3-5-19(6-4-18)32-27-33-20(16-39-27)15-38-26-23(14-30)24(22(13-29)25(34-26)31-9-10-35)17-1-7-21(8-2-17)37-12-11-36/h1-8,16,35-36H,9-12,15H2,(H,31,34)(H,32,33)
• InChIKey: GYCJIUZAOGSISP-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 147.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.65
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]-6-(2-hydroxyethylamino)pyridine-3,5-dicarbonitrile?

The IUPAC name of 2-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]-6-(2-hydroxyethylamino)pyridine-3,5-dicarbonitrile (CID 89192400) is 2-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]-6-(2-hydroxyethylamino)pyridine-3,5-dicarbonitrile.

What is the SMILES notation for 2-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]-6-(2-hydroxyethylamino)pyridine-3,5-dicarbonitrile?

The canonical SMILES for 2-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]-6-(2-hydroxyethylamino)pyridine-3,5-dicarbonitrile is N#Cc1c(NCCO)nc(SCc2csc(Nc3ccc(F)cc3)n2)c(C#N)c1-c1ccc(OCCO)cc1.

What is the InChIKey of 2-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]-6-(2-hydroxyethylamino)pyridine-3,5-dicarbonitrile?

The InChIKey is GYCJIUZAOGSISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN6O3S2/c28-18-3-5-19(6-4-18)32-27-33-20(16-39-27)15-38-26-23(14-30)24(22(13-29)25(34-26)31-9-10-35)17-1-7-21(8-2-17)37-12-11-36/h1-8,16,35-36H,9-12,15H2,(H,31,34)(H,32,33).

What are the key properties of 2-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]-6-(2-hydroxyethylamino)pyridine-3,5-dicarbonitrile?

2-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]-6-(2-hydroxyethylamino)pyridine-3,5-dicarbonitrile has a molecular weight of 562.65 g/mol, XLogP of 4.90, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]-6-(2-hydroxyethylamino)pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 89192400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).