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

C23H17FN8O2S2 — CID 59278660

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

6-amino-2-[[2-[(5-fluoro-2-pyridinyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]-4-[6-(2-hydroxyethoxy)-3-pyridinyl]-5-isocyanopyridine-3-carbonitrile (PubChem CID 59278660) has the molecular formula C23H17FN8O2S2 and a molecular weight of 520.58 g/mol. Its IUPAC name is 6-amino-2-[[2-[(5-fluoro-2-pyridinyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]-4-[6-(2-hydroxyethoxy)-3-pyridinyl]-5-isocyanopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[(5-fluoro-2-pyridinyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]-4-[6-(2-hydroxyethoxy)-3-pyridinyl]-5-isocyanopyridine-3-carbonitrile
• PubChem CID: 59278660
• Molecular Formula: C23H17FN8O2S2
• Molecular Weight: 520.58 g/mol
• Exact Mass: 520.09
• IUPAC Name: 6-amino-2-[[2-[(5-fluoro-2-pyridinyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]-4-[6-(2-hydroxyethoxy)-3-pyridinyl]-5-isocyanopyridine-3-carbonitrile
• SMILES: [C-]#[N+]c1c(N)nc(SCc2csc(Nc3ccc(F)cn3)n2)c(C#N)c1-c1ccc(OCCO)nc1
• InChI: InChI=1S/C23H17FN8O2S2/c1-27-20-19(13-2-5-18(29-9-13)34-7-6-33)16(8-25)22(32-21(20)26)35-11-15-12-36-23(30-15)31-17-4-3-14(24)10-28-17/h2-5,9-10,12,33H,6-7,11H2,(H2,26,32)(H,28,30,31)
• InChIKey: ICVOPGUMXLMDJK-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 147.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.58
LogP ≤ 5	4.55
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-[(5-fluoro-2-pyridinyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]-4-[6-(2-hydroxyethoxy)-3-pyridinyl]-5-isocyanopyridine-3-carbonitrile?

The IUPAC name of 6-amino-2-[[2-[(5-fluoro-2-pyridinyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]-4-[6-(2-hydroxyethoxy)-3-pyridinyl]-5-isocyanopyridine-3-carbonitrile (CID 59278660) is 6-amino-2-[[2-[(5-fluoro-2-pyridinyl)amino]-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-[(5-fluoro-2-pyridinyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]-4-[6-(2-hydroxyethoxy)-3-pyridinyl]-5-isocyanopyridine-3-carbonitrile?

The canonical SMILES for 6-amino-2-[[2-[(5-fluoro-2-pyridinyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]-4-[6-(2-hydroxyethoxy)-3-pyridinyl]-5-isocyanopyridine-3-carbonitrile is [C-]#[N+]c1c(N)nc(SCc2csc(Nc3ccc(F)cn3)n2)c(C#N)c1-c1ccc(OCCO)nc1.

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

The InChIKey is ICVOPGUMXLMDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN8O2S2/c1-27-20-19(13-2-5-18(29-9-13)34-7-6-33)16(8-25)22(32-21(20)26)35-11-15-12-36-23(30-15)31-17-4-3-14(24)10-28-17/h2-5,9-10,12,33H,6-7,11H2,(H2,26,32)(H,28,30,31).

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

6-amino-2-[[2-[(5-fluoro-2-pyridinyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]-4-[6-(2-hydroxyethoxy)-3-pyridinyl]-5-isocyanopyridine-3-carbonitrile has a molecular weight of 520.58 g/mol, XLogP of 4.55, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[(5-fluoro-2-pyridinyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]-4-[6-(2-hydroxyethoxy)-3-pyridinyl]-5-isocyanopyridine-3-carbonitrile is sourced from PubChem (CID 59278660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).