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

C25H20FN7O3S2 — CID 59278654

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

6-amino-2-[[2-(3-fluoro-4-methoxyanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[6-(2-hydroxyethoxy)-3-pyridinyl]-5-isocyanopyridine-3-carbonitrile (PubChem CID 59278654) has the molecular formula C25H20FN7O3S2 and a molecular weight of 549.61 g/mol. Its IUPAC name is 6-amino-2-[[2-(3-fluoro-4-methoxyanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[6-(2-hydroxyethoxy)-3-pyridinyl]-5-isocyanopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-amino-2-[[2-(3-fluoro-4-methoxyanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[6-(2-hydroxyethoxy)-3-pyridinyl]-5-isocyanopyridine-3-carbonitrile
• PubChem CID: 59278654
• Molecular Formula: C25H20FN7O3S2
• Molecular Weight: 549.61 g/mol
• Exact Mass: 549.11
• IUPAC Name: 6-amino-2-[[2-(3-fluoro-4-methoxyanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[6-(2-hydroxyethoxy)-3-pyridinyl]-5-isocyanopyridine-3-carbonitrile
• SMILES: [C-]#[N+]c1c(N)nc(SCc2csc(Nc3ccc(OC)c(F)c3)n2)c(C#N)c1-c1ccc(OCCO)nc1
• InChI: InChI=1S/C25H20FN7O3S2/c1-29-22-21(14-3-6-20(30-11-14)36-8-7-34)17(10-27)24(33-23(22)28)37-12-16-13-38-25(32-16)31-15-4-5-19(35-2)18(26)9-15/h3-6,9,11,13,34H,7-8,12H2,2H3,(H2,28,33)(H,31,32)
• InChIKey: WPPNGCQFWNAADB-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 143.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	549.61
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-amino-2-[[2-(3-fluoro-4-methoxyanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[6-(2-hydroxyethoxy)-3-pyridinyl]-5-isocyanopyridine-3-carbonitrile (CID 59278654) is 6-amino-2-[[2-(3-fluoro-4-methoxyanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[6-(2-hydroxyethoxy)-3-pyridinyl]-5-isocyanopyridine-3-carbonitrile.

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

The canonical SMILES for 6-amino-2-[[2-(3-fluoro-4-methoxyanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[6-(2-hydroxyethoxy)-3-pyridinyl]-5-isocyanopyridine-3-carbonitrile is [C-]#[N+]c1c(N)nc(SCc2csc(Nc3ccc(OC)c(F)c3)n2)c(C#N)c1-c1ccc(OCCO)nc1.

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

The InChIKey is WPPNGCQFWNAADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN7O3S2/c1-29-22-21(14-3-6-20(30-11-14)36-8-7-34)17(10-27)24(33-23(22)28)37-12-16-13-38-25(32-16)31-15-4-5-19(35-2)18(26)9-15/h3-6,9,11,13,34H,7-8,12H2,2H3,(H2,28,33)(H,31,32).

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

6-amino-2-[[2-(3-fluoro-4-methoxyanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[6-(2-hydroxyethoxy)-3-pyridinyl]-5-isocyanopyridine-3-carbonitrile has a molecular weight of 549.61 g/mol, XLogP of 5.16, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-(3-fluoro-4-methoxyanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[6-(2-hydroxyethoxy)-3-pyridinyl]-5-isocyanopyridine-3-carbonitrile is sourced from PubChem (CID 59278654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).