4-[(2S)-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-methoxyethyl)piperazine-1-sulfonamide

C34H44F3N9O3S2 — CID 138497530

About 4-[(2S)-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-methoxyethyl)piperazine-1-sulfonamide

4-[(2S)-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-methoxyethyl)piperazine-1-sulfonamide (PubChem CID 138497530) has the molecular formula C34H44F3N9O3S2 and a molecular weight of 747.91 g/mol. Its IUPAC name is 4-[(2S)-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-methoxyethyl)piperazine-1-sulfonamide.

Molecular Properties

• Compound Name: 4-[(2S)-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-methoxyethyl)piperazine-1-sulfonamide
• PubChem CID: 138497530
• Molecular Formula: C34H44F3N9O3S2
• Molecular Weight: 747.91 g/mol
• Exact Mass: 747.30
• IUPAC Name: 4-[(2S)-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-methoxyethyl)piperazine-1-sulfonamide
• SMILES: COCCNS(=O)(=O)N1CCN([C@@H](C)Cn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)CC1
• InChI: InChI=1S/C34H44F3N9O3S2/c1-23(44-11-13-45(14-12-44)51(47,48)41-8-15-49-3)20-46-27(19-38)16-29-24(2)25(4-5-31(29)46)21-43-9-6-26(7-10-43)42-32-30-17-28(18-34(35,36)37)50-33(30)40-22-39-32/h4-5,16-17,22-23,26,41H,6-15,18,20-21H2,1-3H3,(H,39,40,42)/t23-/m0/s1
• InChIKey: REWDEXKMOPFWQO-QHCPKHFHSA-N
• XLogP: 4.49
• TPSA: 131.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.91
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-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-methoxyethyl)piperazine-1-sulfonamide?

The IUPAC name of 4-[(2S)-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-methoxyethyl)piperazine-1-sulfonamide (CID 138497530) is 4-[(2S)-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-methoxyethyl)piperazine-1-sulfonamide.

What is the SMILES notation for 4-[(2S)-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-methoxyethyl)piperazine-1-sulfonamide?

The canonical SMILES for 4-[(2S)-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-methoxyethyl)piperazine-1-sulfonamide is COCCNS(=O)(=O)N1CCN([C@@H](C)Cn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)CC1.

What is the InChIKey of 4-[(2S)-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-methoxyethyl)piperazine-1-sulfonamide?

The InChIKey is REWDEXKMOPFWQO-QHCPKHFHSA-N. The full InChI is InChI=1S/C34H44F3N9O3S2/c1-23(44-11-13-45(14-12-44)51(47,48)41-8-15-49-3)20-46-27(19-38)16-29-24(2)25(4-5-31(29)46)21-43-9-6-26(7-10-43)42-32-30-17-28(18-34(35,36)37)50-33(30)40-22-39-32/h4-5,16-17,22-23,26,41H,6-15,18,20-21H2,1-3H3,(H,39,40,42)/t23-/m0/s1.

What are the key properties of 4-[(2S)-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-methoxyethyl)piperazine-1-sulfonamide?

4-[(2S)-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-methoxyethyl)piperazine-1-sulfonamide has a molecular weight of 747.91 g/mol, XLogP of 4.49, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-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-methoxyethyl)piperazine-1-sulfonamide is sourced from PubChem (CID 138497530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).