4-[2-[[2-[3-amino-4-(2,3-dimethylimidazol-4-yl)-2-(2-methoxyethylsulfinyl)thieno[2,3-b]pyridin-6-yl]-4-fluoro-1,3-thiazol-5-yl]methyl]-3-methylimidazol-4-yl]-6-(2-methoxyethylsulfinyl)-2-(1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-5-amine

C35H34FN11O4S6 — CID 166737307

About 4-[2-[[2-[3-amino-4-(2,3-dimethylimidazol-4-yl)-2-(2-methoxyethylsulfinyl)thieno[2,3-b]pyridin-6-yl]-4-fluoro-1,3-thiazol-5-yl]methyl]-3-methylimidazol-4-yl]-6-(2-methoxyethylsulfinyl)-2-(1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-5-amine

4-[2-[[2-[3-amino-4-(2,3-dimethylimidazol-4-yl)-2-(2-methoxyethylsulfinyl)thieno[2,3-b]pyridin-6-yl]-4-fluoro-1,3-thiazol-5-yl]methyl]-3-methylimidazol-4-yl]-6-(2-methoxyethylsulfinyl)-2-(1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-5-amine (PubChem CID 166737307) has the molecular formula C35H34FN11O4S6 and a molecular weight of 884.13 g/mol. Its IUPAC name is 4-[2-[[2-[3-amino-4-(2,3-dimethylimidazol-4-yl)-2-(2-methoxyethylsulfinyl)thieno[2,3-b]pyridin-6-yl]-4-fluoro-1,3-thiazol-5-yl]methyl]-3-methylimidazol-4-yl]-6-(2-methoxyethylsulfinyl)-2-(1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-5-amine.

Molecular Properties

• Compound Name: 4-[2-[[2-[3-amino-4-(2,3-dimethylimidazol-4-yl)-2-(2-methoxyethylsulfinyl)thieno[2,3-b]pyridin-6-yl]-4-fluoro-1,3-thiazol-5-yl]methyl]-3-methylimidazol-4-yl]-6-(2-methoxyethylsulfinyl)-2-(1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-5-amine
• PubChem CID: 166737307
• Molecular Formula: C35H34FN11O4S6
• Molecular Weight: 884.13 g/mol
• Exact Mass: 883.11
• IUPAC Name: 4-[2-[[2-[3-amino-4-(2,3-dimethylimidazol-4-yl)-2-(2-methoxyethylsulfinyl)thieno[2,3-b]pyridin-6-yl]-4-fluoro-1,3-thiazol-5-yl]methyl]-3-methylimidazol-4-yl]-6-(2-methoxyethylsulfinyl)-2-(1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-5-amine
• SMILES: COCCS(=O)c1sc2nc(-c3nc(F)c(Cc4ncc(-c5nc(-c6nccs6)nc6sc(S(=O)CCOC)c(N)c56)n4C)s3)cc(-c3cnc(C)n3C)c2c1N
• InChI: InChI=1S/C35H34FN11O4S6/c1-16-40-14-19(46(16)2)17-12-18(42-31-23(17)25(37)34(54-31)56(48)10-7-50-4)30-44-28(36)21(53-30)13-22-41-15-20(47(22)3)27-24-26(38)35(57(49)11-8-51-5)55-32(24)45-29(43-27)33-39-6-9-52-33/h6,9,12,14-15H,7-8,10-11,13,37-38H2,1-5H3
• InChIKey: KCBUAYLMDWRMIS-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 204.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	884.13
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-[3-amino-4-(2,3-dimethylimidazol-4-yl)-2-(2-methoxyethylsulfinyl)thieno[2,3-b]pyridin-6-yl]-4-fluoro-1,3-thiazol-5-yl]methyl]-3-methylimidazol-4-yl]-6-(2-methoxyethylsulfinyl)-2-(1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-5-amine?

The IUPAC name of 4-[2-[[2-[3-amino-4-(2,3-dimethylimidazol-4-yl)-2-(2-methoxyethylsulfinyl)thieno[2,3-b]pyridin-6-yl]-4-fluoro-1,3-thiazol-5-yl]methyl]-3-methylimidazol-4-yl]-6-(2-methoxyethylsulfinyl)-2-(1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-5-amine (CID 166737307) is 4-[2-[[2-[3-amino-4-(2,3-dimethylimidazol-4-yl)-2-(2-methoxyethylsulfinyl)thieno[2,3-b]pyridin-6-yl]-4-fluoro-1,3-thiazol-5-yl]methyl]-3-methylimidazol-4-yl]-6-(2-methoxyethylsulfinyl)-2-(1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-5-amine.

What is the SMILES notation for 4-[2-[[2-[3-amino-4-(2,3-dimethylimidazol-4-yl)-2-(2-methoxyethylsulfinyl)thieno[2,3-b]pyridin-6-yl]-4-fluoro-1,3-thiazol-5-yl]methyl]-3-methylimidazol-4-yl]-6-(2-methoxyethylsulfinyl)-2-(1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-5-amine?

The canonical SMILES for 4-[2-[[2-[3-amino-4-(2,3-dimethylimidazol-4-yl)-2-(2-methoxyethylsulfinyl)thieno[2,3-b]pyridin-6-yl]-4-fluoro-1,3-thiazol-5-yl]methyl]-3-methylimidazol-4-yl]-6-(2-methoxyethylsulfinyl)-2-(1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-5-amine is COCCS(=O)c1sc2nc(-c3nc(F)c(Cc4ncc(-c5nc(-c6nccs6)nc6sc(S(=O)CCOC)c(N)c56)n4C)s3)cc(-c3cnc(C)n3C)c2c1N.

What is the InChIKey of 4-[2-[[2-[3-amino-4-(2,3-dimethylimidazol-4-yl)-2-(2-methoxyethylsulfinyl)thieno[2,3-b]pyridin-6-yl]-4-fluoro-1,3-thiazol-5-yl]methyl]-3-methylimidazol-4-yl]-6-(2-methoxyethylsulfinyl)-2-(1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-5-amine?

The InChIKey is KCBUAYLMDWRMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34FN11O4S6/c1-16-40-14-19(46(16)2)17-12-18(42-31-23(17)25(37)34(54-31)56(48)10-7-50-4)30-44-28(36)21(53-30)13-22-41-15-20(47(22)3)27-24-26(38)35(57(49)11-8-51-5)55-32(24)45-29(43-27)33-39-6-9-52-33/h6,9,12,14-15H,7-8,10-11,13,37-38H2,1-5H3.

What are the key properties of 4-[2-[[2-[3-amino-4-(2,3-dimethylimidazol-4-yl)-2-(2-methoxyethylsulfinyl)thieno[2,3-b]pyridin-6-yl]-4-fluoro-1,3-thiazol-5-yl]methyl]-3-methylimidazol-4-yl]-6-(2-methoxyethylsulfinyl)-2-(1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-5-amine?

4-[2-[[2-[3-amino-4-(2,3-dimethylimidazol-4-yl)-2-(2-methoxyethylsulfinyl)thieno[2,3-b]pyridin-6-yl]-4-fluoro-1,3-thiazol-5-yl]methyl]-3-methylimidazol-4-yl]-6-(2-methoxyethylsulfinyl)-2-(1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-5-amine has a molecular weight of 884.13 g/mol, XLogP of 6.06, 14 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[2-[3-amino-4-(2,3-dimethylimidazol-4-yl)-2-(2-methoxyethylsulfinyl)thieno[2,3-b]pyridin-6-yl]-4-fluoro-1,3-thiazol-5-yl]methyl]-3-methylimidazol-4-yl]-6-(2-methoxyethylsulfinyl)-2-(1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-5-amine is sourced from PubChem (CID 166737307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).