2-amino-6-[[2-(3-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[6-(3-hydroxypropyl)-3-pyridinyl]pyridine-3,5-dicarbonitrile

C25H20FN7OS2 — CID 89289759

About 2-amino-6-[[2-(3-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[6-(3-hydroxypropyl)-3-pyridinyl]pyridine-3,5-dicarbonitrile

2-amino-6-[[2-(3-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[6-(3-hydroxypropyl)-3-pyridinyl]pyridine-3,5-dicarbonitrile (PubChem CID 89289759) has the molecular formula C25H20FN7OS2 and a molecular weight of 517.62 g/mol. Its IUPAC name is 2-amino-6-[[2-(3-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[6-(3-hydroxypropyl)-3-pyridinyl]pyridine-3,5-dicarbonitrile.

Molecular Properties

• Compound Name: 2-amino-6-[[2-(3-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[6-(3-hydroxypropyl)-3-pyridinyl]pyridine-3,5-dicarbonitrile
• PubChem CID: 89289759
• Molecular Formula: C25H20FN7OS2
• Molecular Weight: 517.62 g/mol
• Exact Mass: 517.12
• IUPAC Name: 2-amino-6-[[2-(3-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[6-(3-hydroxypropyl)-3-pyridinyl]pyridine-3,5-dicarbonitrile
• SMILES: N#Cc1c(N)nc(SCc2csc(Nc3cccc(F)c3)n2)c(C#N)c1-c1ccc(CCCO)nc1
• InChI: InChI=1S/C25H20FN7OS2/c26-16-3-1-4-18(9-16)31-25-32-19(14-36-25)13-35-24-21(11-28)22(20(10-27)23(29)33-24)15-6-7-17(30-12-15)5-2-8-34/h1,3-4,6-7,9,12,14,34H,2,5,8,13H2,(H2,29,33)(H,31,32)
• InChIKey: HNPRJOGNYUPJAY-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 144.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.62
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-amino-6-[[2-(3-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[6-(3-hydroxypropyl)-3-pyridinyl]pyridine-3,5-dicarbonitrile (CID 89289759) is 2-amino-6-[[2-(3-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[6-(3-hydroxypropyl)-3-pyridinyl]pyridine-3,5-dicarbonitrile.

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

The canonical SMILES for 2-amino-6-[[2-(3-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[6-(3-hydroxypropyl)-3-pyridinyl]pyridine-3,5-dicarbonitrile is N#Cc1c(N)nc(SCc2csc(Nc3cccc(F)c3)n2)c(C#N)c1-c1ccc(CCCO)nc1.

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

The InChIKey is HNPRJOGNYUPJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN7OS2/c26-16-3-1-4-18(9-16)31-25-32-19(14-36-25)13-35-24-21(11-28)22(20(10-27)23(29)33-24)15-6-7-17(30-12-15)5-2-8-34/h1,3-4,6-7,9,12,14,34H,2,5,8,13H2,(H2,29,33)(H,31,32).

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

2-amino-6-[[2-(3-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[6-(3-hydroxypropyl)-3-pyridinyl]pyridine-3,5-dicarbonitrile has a molecular weight of 517.62 g/mol, XLogP of 5.03, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-6-[[2-(3-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[6-(3-hydroxypropyl)-3-pyridinyl]pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 89289759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).