4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-[2-(1,3-thiazol-5-yl)ethyl]piperazine-1-sulfonamide

C36H43F3N10O2S3 — CID 130440713

About 4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-[2-(1,3-thiazol-5-yl)ethyl]piperazine-1-sulfonamide

4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-[2-(1,3-thiazol-5-yl)ethyl]piperazine-1-sulfonamide (PubChem CID 130440713) has the molecular formula C36H43F3N10O2S3 and a molecular weight of 801.00 g/mol. Its IUPAC name is 4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-[2-(1,3-thiazol-5-yl)ethyl]piperazine-1-sulfonamide.

Molecular Properties

• Compound Name: 4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-[2-(1,3-thiazol-5-yl)ethyl]piperazine-1-sulfonamide
• PubChem CID: 130440713
• Molecular Formula: C36H43F3N10O2S3
• Molecular Weight: 801.00 g/mol
• Exact Mass: 800.27
• IUPAC Name: 4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-[2-(1,3-thiazol-5-yl)ethyl]piperazine-1-sulfonamide
• SMILES: Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC(C)N1CCN(S(=O)(=O)NCCc2cncs2)CC1
• InChI: InChI=1S/C36H43F3N10O2S3/c1-24(47-11-13-48(14-12-47)54(50,51)44-8-5-29-19-41-23-52-29)20-49-28(18-40)15-31-25(2)26(3-4-33(31)49)21-46-9-6-27(7-10-46)45-34-32-16-30(17-36(37,38)39)53-35(32)43-22-42-34/h3-4,15-16,19,22-24,27,44H,5-14,17,20-21H2,1-2H3,(H,42,43,45)
• InChIKey: ZULLATYFFONTDD-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 135.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	801.00
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-[2-(1,3-thiazol-5-yl)ethyl]piperazine-1-sulfonamide?

The IUPAC name of 4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-[2-(1,3-thiazol-5-yl)ethyl]piperazine-1-sulfonamide (CID 130440713) is 4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-[2-(1,3-thiazol-5-yl)ethyl]piperazine-1-sulfonamide.

What is the SMILES notation for 4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-[2-(1,3-thiazol-5-yl)ethyl]piperazine-1-sulfonamide?

The canonical SMILES for 4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-[2-(1,3-thiazol-5-yl)ethyl]piperazine-1-sulfonamide is Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC(C)N1CCN(S(=O)(=O)NCCc2cncs2)CC1.

What is the InChIKey of 4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-[2-(1,3-thiazol-5-yl)ethyl]piperazine-1-sulfonamide?

The InChIKey is ZULLATYFFONTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43F3N10O2S3/c1-24(47-11-13-48(14-12-47)54(50,51)44-8-5-29-19-41-23-52-29)20-49-28(18-40)15-31-25(2)26(3-4-33(31)49)21-46-9-6-27(7-10-46)45-34-32-16-30(17-36(37,38)39)53-35(32)43-22-42-34/h3-4,15-16,19,22-24,27,44H,5-14,17,20-21H2,1-2H3,(H,42,43,45).

What are the key properties of 4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-[2-(1,3-thiazol-5-yl)ethyl]piperazine-1-sulfonamide?

4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-[2-(1,3-thiazol-5-yl)ethyl]piperazine-1-sulfonamide has a molecular weight of 801.00 g/mol, XLogP of 5.55, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-[2-(1,3-thiazol-5-yl)ethyl]piperazine-1-sulfonamide is sourced from PubChem (CID 130440713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).