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

C25H20FN7O2S2 — CID 89080089

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

2-amino-6-[[2-(4-fluoro-3-methylanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[6-(2-hydroxyethoxy)-3-pyridinyl]pyridine-3,5-dicarbonitrile (PubChem CID 89080089) has the molecular formula C25H20FN7O2S2 and a molecular weight of 533.61 g/mol. Its IUPAC name is 2-amino-6-[[2-(4-fluoro-3-methylanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[6-(2-hydroxyethoxy)-3-pyridinyl]pyridine-3,5-dicarbonitrile.

Molecular Properties

• Compound Name: 2-amino-6-[[2-(4-fluoro-3-methylanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[6-(2-hydroxyethoxy)-3-pyridinyl]pyridine-3,5-dicarbonitrile
• PubChem CID: 89080089
• Molecular Formula: C25H20FN7O2S2
• Molecular Weight: 533.61 g/mol
• Exact Mass: 533.11
• IUPAC Name: 2-amino-6-[[2-(4-fluoro-3-methylanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[6-(2-hydroxyethoxy)-3-pyridinyl]pyridine-3,5-dicarbonitrile
• SMILES: Cc1cc(Nc2nc(CSc3nc(N)c(C#N)c(-c4ccc(OCCO)nc4)c3C#N)cs2)ccc1F
• InChI: InChI=1S/C25H20FN7O2S2/c1-14-8-16(3-4-20(14)26)31-25-32-17(13-37-25)12-36-24-19(10-28)22(18(9-27)23(29)33-24)15-2-5-21(30-11-15)35-7-6-34/h2-5,8,11,13,34H,6-7,12H2,1H3,(H2,29,33)(H,31,32)
• InChIKey: WJLBDWQOERVQME-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 153.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.61
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 2-amino-6-[[2-(4-fluoro-3-methylanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[6-(2-hydroxyethoxy)-3-pyridinyl]pyridine-3,5-dicarbonitrile (CID 89080089) is 2-amino-6-[[2-(4-fluoro-3-methylanilino)-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-(4-fluoro-3-methylanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[6-(2-hydroxyethoxy)-3-pyridinyl]pyridine-3,5-dicarbonitrile?

The canonical SMILES for 2-amino-6-[[2-(4-fluoro-3-methylanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[6-(2-hydroxyethoxy)-3-pyridinyl]pyridine-3,5-dicarbonitrile is Cc1cc(Nc2nc(CSc3nc(N)c(C#N)c(-c4ccc(OCCO)nc4)c3C#N)cs2)ccc1F.

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

The InChIKey is WJLBDWQOERVQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN7O2S2/c1-14-8-16(3-4-20(14)26)31-25-32-17(13-37-25)12-36-24-19(10-28)22(18(9-27)23(29)33-24)15-2-5-21(30-11-15)35-7-6-34/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-(4-fluoro-3-methylanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[6-(2-hydroxyethoxy)-3-pyridinyl]pyridine-3,5-dicarbonitrile?

2-amino-6-[[2-(4-fluoro-3-methylanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[6-(2-hydroxyethoxy)-3-pyridinyl]pyridine-3,5-dicarbonitrile has a molecular weight of 533.61 g/mol, XLogP of 4.78, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-6-[[2-(4-fluoro-3-methylanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[6-(2-hydroxyethoxy)-3-pyridinyl]pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 89080089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).