2-amino-6-[[2-(3-fluoro-4-methoxyanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[6-(2-hydroxyethoxy)-3-pyridinyl]pyridine-3,5-dicarbonitrile

C25H20FN7O3S2 — CID 24771926

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

2-amino-6-[[2-(3-fluoro-4-methoxyanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[6-(2-hydroxyethoxy)-3-pyridinyl]pyridine-3,5-dicarbonitrile (PubChem CID 24771926) has the molecular formula C25H20FN7O3S2 and a molecular weight of 549.61 g/mol. Its IUPAC name is 2-amino-6-[[2-(3-fluoro-4-methoxyanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[6-(2-hydroxyethoxy)-3-pyridinyl]pyridine-3,5-dicarbonitrile.

Molecular Properties

• Compound Name: 2-amino-6-[[2-(3-fluoro-4-methoxyanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[6-(2-hydroxyethoxy)-3-pyridinyl]pyridine-3,5-dicarbonitrile
• PubChem CID: 24771926
• Molecular Formula: C25H20FN7O3S2
• Molecular Weight: 549.61 g/mol
• Exact Mass: 549.11
• IUPAC Name: 2-amino-6-[[2-(3-fluoro-4-methoxyanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[6-(2-hydroxyethoxy)-3-pyridinyl]pyridine-3,5-dicarbonitrile
• SMILES: COc1ccc(Nc2nc(CSc3nc(N)c(C#N)c(-c4ccc(OCCO)nc4)c3C#N)cs2)cc1F
• InChI: InChI=1S/C25H20FN7O3S2/c1-35-20-4-3-15(8-19(20)26)31-25-32-16(13-38-25)12-37-24-18(10-28)22(17(9-27)23(29)33-24)14-2-5-21(30-11-14)36-7-6-34/h2-5,8,11,13,34H,6-7,12H2,1H3,(H2,29,33)(H,31,32)
• InChIKey: YBFRRPPVVYJQDO-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 162.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.61
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 2-amino-6-[[2-(3-fluoro-4-methoxyanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[6-(2-hydroxyethoxy)-3-pyridinyl]pyridine-3,5-dicarbonitrile (CID 24771926) is 2-amino-6-[[2-(3-fluoro-4-methoxyanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[6-(2-hydroxyethoxy)-3-pyridinyl]pyridine-3,5-dicarbonitrile.

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

The canonical SMILES for 2-amino-6-[[2-(3-fluoro-4-methoxyanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[6-(2-hydroxyethoxy)-3-pyridinyl]pyridine-3,5-dicarbonitrile is COc1ccc(Nc2nc(CSc3nc(N)c(C#N)c(-c4ccc(OCCO)nc4)c3C#N)cs2)cc1F.

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

The InChIKey is YBFRRPPVVYJQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN7O3S2/c1-35-20-4-3-15(8-19(20)26)31-25-32-16(13-38-25)12-37-24-18(10-28)22(17(9-27)23(29)33-24)14-2-5-21(30-11-14)36-7-6-34/h2-5,8,11,13,34H,6-7,12H2,1H3,(H2,29,33)(H,31,32).

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

2-amino-6-[[2-(3-fluoro-4-methoxyanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[6-(2-hydroxyethoxy)-3-pyridinyl]pyridine-3,5-dicarbonitrile has a molecular weight of 549.61 g/mol, XLogP of 4.48, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-6-[[2-(3-fluoro-4-methoxyanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[6-(2-hydroxyethoxy)-3-pyridinyl]pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 24771926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).