[3-amino-6-[2-[[4-[5-[3-amino-2-(2-methoxyethylsulfinyl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]morpholin-2-yl]methyl]pyrazolo[3,4-b]pyridin-5-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-cyclobutyl-hydroxysulfanium

C38H35F6N10O4S4+ — CID 162616164

About [3-amino-6-[2-[[4-[5-[3-amino-2-(2-methoxyethylsulfinyl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]morpholin-2-yl]methyl]pyrazolo[3,4-b]pyridin-5-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-cyclobutyl-hydroxysulfanium

[3-amino-6-[2-[[4-[5-[3-amino-2-(2-methoxyethylsulfinyl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]morpholin-2-yl]methyl]pyrazolo[3,4-b]pyridin-5-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-cyclobutyl-hydroxysulfanium (PubChem CID 162616164) has the molecular formula C38H35F6N10O4S4+ and a molecular weight of 938.02 g/mol. Its IUPAC name is [3-amino-6-[2-[[4-[5-[3-amino-2-(2-methoxyethylsulfinyl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]morpholin-2-yl]methyl]pyrazolo[3,4-b]pyridin-5-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-cyclobutyl-hydroxysulfanium.

Molecular Properties

• Compound Name: [3-amino-6-[2-[[4-[5-[3-amino-2-(2-methoxyethylsulfinyl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]morpholin-2-yl]methyl]pyrazolo[3,4-b]pyridin-5-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-cyclobutyl-hydroxysulfanium
• PubChem CID: 162616164
• Molecular Formula: C38H35F6N10O4S4+
• Molecular Weight: 938.02 g/mol
• Exact Mass: 937.16
• IUPAC Name: [3-amino-6-[2-[[4-[5-[3-amino-2-(2-methoxyethylsulfinyl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]morpholin-2-yl]methyl]pyrazolo[3,4-b]pyridin-5-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-cyclobutyl-hydroxysulfanium
• SMILES: COCCS(=O)c1sc2nc(-c3cnc(N4CCOC(Cn5cc6cc(-c7cc(C(F)(F)F)c8c(N)c([S+](O)C9CCC9)sc8n7)cnc6n5)C4)nc3)cc(C(F)(F)F)c2c1N
• InChI: InChI=1S/C38H35F6N10O4S4/c1-57-7-8-61(55)34-29(45)27-24(38(42,43)44)11-26(51-32(27)59-34)20-13-48-36(49-14-20)53-5-6-58-21(16-53)17-54-15-19-9-18(12-47-31(19)52-54)25-10-23(37(39,40)41)28-30(46)35(60-33(28)50-25)62(56)22-3-2-4-22/h9-15,21-22,56H,2-8,16-17,45-46H2,1H3/q+1
• InChIKey: PJKHHOBLKZSIKI-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 193.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	938.02
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-amino-6-[2-[[4-[5-[3-amino-2-(2-methoxyethylsulfinyl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]morpholin-2-yl]methyl]pyrazolo[3,4-b]pyridin-5-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-cyclobutyl-hydroxysulfanium?

The IUPAC name of [3-amino-6-[2-[[4-[5-[3-amino-2-(2-methoxyethylsulfinyl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]morpholin-2-yl]methyl]pyrazolo[3,4-b]pyridin-5-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-cyclobutyl-hydroxysulfanium (CID 162616164) is [3-amino-6-[2-[[4-[5-[3-amino-2-(2-methoxyethylsulfinyl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]morpholin-2-yl]methyl]pyrazolo[3,4-b]pyridin-5-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-cyclobutyl-hydroxysulfanium.

What is the SMILES notation for [3-amino-6-[2-[[4-[5-[3-amino-2-(2-methoxyethylsulfinyl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]morpholin-2-yl]methyl]pyrazolo[3,4-b]pyridin-5-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-cyclobutyl-hydroxysulfanium?

The canonical SMILES for [3-amino-6-[2-[[4-[5-[3-amino-2-(2-methoxyethylsulfinyl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]morpholin-2-yl]methyl]pyrazolo[3,4-b]pyridin-5-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-cyclobutyl-hydroxysulfanium is COCCS(=O)c1sc2nc(-c3cnc(N4CCOC(Cn5cc6cc(-c7cc(C(F)(F)F)c8c(N)c([S+](O)C9CCC9)sc8n7)cnc6n5)C4)nc3)cc(C(F)(F)F)c2c1N.

What is the InChIKey of [3-amino-6-[2-[[4-[5-[3-amino-2-(2-methoxyethylsulfinyl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]morpholin-2-yl]methyl]pyrazolo[3,4-b]pyridin-5-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-cyclobutyl-hydroxysulfanium?

The InChIKey is PJKHHOBLKZSIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35F6N10O4S4/c1-57-7-8-61(55)34-29(45)27-24(38(42,43)44)11-26(51-32(27)59-34)20-13-48-36(49-14-20)53-5-6-58-21(16-53)17-54-15-19-9-18(12-47-31(19)52-54)25-10-23(37(39,40)41)28-30(46)35(60-33(28)50-25)62(56)22-3-2-4-22/h9-15,21-22,56H,2-8,16-17,45-46H2,1H3/q+1.

What are the key properties of [3-amino-6-[2-[[4-[5-[3-amino-2-(2-methoxyethylsulfinyl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]morpholin-2-yl]methyl]pyrazolo[3,4-b]pyridin-5-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-cyclobutyl-hydroxysulfanium?

[3-amino-6-[2-[[4-[5-[3-amino-2-(2-methoxyethylsulfinyl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]morpholin-2-yl]methyl]pyrazolo[3,4-b]pyridin-5-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-cyclobutyl-hydroxysulfanium has a molecular weight of 938.02 g/mol, XLogP of 7.64, 11 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [3-amino-6-[2-[[4-[5-[3-amino-2-(2-methoxyethylsulfinyl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]morpholin-2-yl]methyl]pyrazolo[3,4-b]pyridin-5-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-cyclobutyl-hydroxysulfanium is sourced from PubChem (CID 162616164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).