1-[4-[[4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]ethanone;4-[4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-7-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]morpholine;2,2,2-trifluoroacetic acid

C₅₂H₆₇F₃N₁₂O₁₁S₄ — CID 162088011

About 1-[4-[[4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]ethanone;4-[4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-7-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]morpholine;2,2,2-trifluoroacetic acid

1-[4-[[4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]ethanone;4-[4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-7-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]morpholine;2,2,2-trifluoroacetic acid (PubChem CID 162088011) has the molecular formula C₅₂H₆₇F₃N₁₂O₁₁S₄ and a molecular weight of 1221.44 g/mol. Its IUPAC name is 1-[4-[[4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]ethanone;4-[4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-7-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]morpholine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[4-[[4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]ethanone;4-[4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-7-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]morpholine;2,2,2-trifluoroacetic acid
• PubChem CID: 162088011
• Molecular Formula: C₅₂H₆₇F₃N₁₂O₁₁S₄
• Molecular Weight: 1221.44 g/mol
• Exact Mass: 1220.39
• IUPAC Name: 1-[4-[[4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]ethanone;4-[4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-7-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]morpholine;2,2,2-trifluoroacetic acid
• SMILES: COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCN(C(C)=O)CC4)c(C)sc23)cc1CS(C)(=O)=O.COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCNCC4)c(C)sc23)cc1CS(C)(=O)=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H34N6O5S2.C24H32N6O4S2.C2HF3O2/c1-17-21(15-30-5-7-31(8-6-30)18(2)33)23-24(38-17)22(28-26(29-23)32-9-11-37-12-10-32)19-13-20(16-39(4,34)35)25(36-3)27-14-19;1-16-19(14-29-6-4-25-5-7-29)21-22(35-16)20(27-24(28-21)30-8-10-34-11-9-30)17-12-18(15-36(3,31)32)23(33-2)26-13-17;3-2(4,5)1(6)7/h13-14H,5-12,15-16H2,1-4H3;12-13,25H,4-11,14-15H2,1-3H3;(H,6,7)
• InChIKey: SWPQKAGJOQARLG-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 265.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 14
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1221.44
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]ethanone;4-[4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-7-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]morpholine;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[4-[[4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]ethanone;4-[4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-7-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]morpholine;2,2,2-trifluoroacetic acid (CID 162088011) is 1-[4-[[4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]ethanone;4-[4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-7-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]morpholine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[4-[[4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]ethanone;4-[4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-7-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]morpholine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[4-[[4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]ethanone;4-[4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-7-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]morpholine;2,2,2-trifluoroacetic acid is COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCN(C(C)=O)CC4)c(C)sc23)cc1CS(C)(=O)=O.COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCNCC4)c(C)sc23)cc1CS(C)(=O)=O.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[4-[[4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]ethanone;4-[4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-7-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]morpholine;2,2,2-trifluoroacetic acid?

The InChIKey is SWPQKAGJOQARLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O5S2.C24H32N6O4S2.C2HF3O2/c1-17-21(15-30-5-7-31(8-6-30)18(2)33)23-24(38-17)22(28-26(29-23)32-9-11-37-12-10-32)19-13-20(16-39(4,34)35)25(36-3)27-14-19;1-16-19(14-29-6-4-25-5-7-29)21-22(35-16)20(27-24(28-21)30-8-10-34-11-9-30)17-12-18(15-36(3,31)32)23(33-2)26-13-17;3-2(4,5)1(6)7/h13-14H,5-12,15-16H2,1-4H3;12-13,25H,4-11,14-15H2,1-3H3;(H,6,7).

What are the key properties of 1-[4-[[4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]ethanone;4-[4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-7-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]morpholine;2,2,2-trifluoroacetic acid?

1-[4-[[4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]ethanone;4-[4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-7-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]morpholine;2,2,2-trifluoroacetic acid has a molecular weight of 1221.44 g/mol, XLogP of 4.61, 14 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]ethanone;4-[4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-7-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]morpholine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162088011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162088011 — identifiers, structure, computed properties (public domain)

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