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

C27H23FN6O4S2 — CID 59202000

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

6-amino-4-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-2-[[2-(4-fluoro-3-methoxyanilino)-1,3-thiazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile (PubChem CID 59202000) has the molecular formula C27H23FN6O4S2 and a molecular weight of 578.65 g/mol. Its IUPAC name is 6-amino-4-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-2-[[2-(4-fluoro-3-methoxyanilino)-1,3-thiazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-amino-4-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-2-[[2-(4-fluoro-3-methoxyanilino)-1,3-thiazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile
• PubChem CID: 59202000
• Molecular Formula: C27H23FN6O4S2
• Molecular Weight: 578.65 g/mol
• Exact Mass: 578.12
• IUPAC Name: 6-amino-4-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-2-[[2-(4-fluoro-3-methoxyanilino)-1,3-thiazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile
• SMILES: [C-]#[N+]c1c(N)nc(SCc2csc(Nc3ccc(F)c(OC)c3)n2)c(C#N)c1-c1ccc(OC[C@H](O)CO)cc1
• InChI: InChI=1S/C27H23FN6O4S2/c1-31-24-23(15-3-6-19(7-4-15)38-12-18(36)11-35)20(10-29)26(34-25(24)30)39-13-17-14-40-27(33-17)32-16-5-8-21(28)22(9-16)37-2/h3-9,14,18,35-36H,11-13H2,2H3,(H2,30,34)(H,32,33)/t18-/m1/s1
• InChIKey: VGKMHLVMRKRQSB-GOSISDBHSA-N
• XLogP: 5.13
• TPSA: 150.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	578.65
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	4
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-4-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-2-[[2-(4-fluoro-3-methoxyanilino)-1,3-thiazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile?

The IUPAC name of 6-amino-4-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-2-[[2-(4-fluoro-3-methoxyanilino)-1,3-thiazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile (CID 59202000) is 6-amino-4-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-2-[[2-(4-fluoro-3-methoxyanilino)-1,3-thiazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile.

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

The canonical SMILES for 6-amino-4-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-2-[[2-(4-fluoro-3-methoxyanilino)-1,3-thiazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile is [C-]#[N+]c1c(N)nc(SCc2csc(Nc3ccc(F)c(OC)c3)n2)c(C#N)c1-c1ccc(OC[C@H](O)CO)cc1.

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

The InChIKey is VGKMHLVMRKRQSB-GOSISDBHSA-N. The full InChI is InChI=1S/C27H23FN6O4S2/c1-31-24-23(15-3-6-19(7-4-15)38-12-18(36)11-35)20(10-29)26(34-25(24)30)39-13-17-14-40-27(33-17)32-16-5-8-21(28)22(9-16)37-2/h3-9,14,18,35-36H,11-13H2,2H3,(H2,30,34)(H,32,33)/t18-/m1/s1.

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

6-amino-4-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-2-[[2-(4-fluoro-3-methoxyanilino)-1,3-thiazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile has a molecular weight of 578.65 g/mol, XLogP of 5.13, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-4-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-2-[[2-(4-fluoro-3-methoxyanilino)-1,3-thiazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile is sourced from PubChem (CID 59202000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).