4-[(2S)-1-[2-cyano-4-methyl-5-[[4-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-methylpiperazine-1-sulfinamide

C33H42F3N9OS2 — CID 142371721

About 4-[(2S)-1-[2-cyano-4-methyl-5-[[4-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-methylpiperazine-1-sulfinamide

4-[(2S)-1-[2-cyano-4-methyl-5-[[4-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-methylpiperazine-1-sulfinamide (PubChem CID 142371721) has the molecular formula C33H42F3N9OS2 and a molecular weight of 701.89 g/mol. Its IUPAC name is 4-[(2S)-1-[2-cyano-4-methyl-5-[[4-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-methylpiperazine-1-sulfinamide.

Molecular Properties

• Compound Name: 4-[(2S)-1-[2-cyano-4-methyl-5-[[4-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-methylpiperazine-1-sulfinamide
• PubChem CID: 142371721
• Molecular Formula: C33H42F3N9OS2
• Molecular Weight: 701.89 g/mol
• Exact Mass: 701.29
• IUPAC Name: 4-[(2S)-1-[2-cyano-4-methyl-5-[[4-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-methylpiperazine-1-sulfinamide
• SMILES: CNS(=O)N1CCN([C@@H](C)Cn2c(C#N)cc3c(C)c(CN4CCC(Nc5nc(C)nc6sc(CC(F)(F)F)cc56)CC4)ccc32)CC1
• InChI: InChI=1S/C33H42F3N9OS2/c1-21(43-11-13-44(14-12-43)48(46)38-4)19-45-26(18-37)15-28-22(2)24(5-6-30(28)45)20-42-9-7-25(8-10-42)41-31-29-16-27(17-33(34,35)36)47-32(29)40-23(3)39-31/h5-6,15-16,21,25,38H,7-14,17,19-20H2,1-4H3,(H,39,40,41)/t21-,48?/m0/s1
• InChIKey: ZZKNTGXOEQKEAF-HFYXTJEHSA-N
• XLogP: 5.12
• TPSA: 105.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.89
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-[(2S)-1-[2-cyano-4-methyl-5-[[4-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-methylpiperazine-1-sulfinamide (CID 142371721) is 4-[(2S)-1-[2-cyano-4-methyl-5-[[4-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-methylpiperazine-1-sulfinamide.

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

The canonical SMILES for 4-[(2S)-1-[2-cyano-4-methyl-5-[[4-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-methylpiperazine-1-sulfinamide is CNS(=O)N1CCN([C@@H](C)Cn2c(C#N)cc3c(C)c(CN4CCC(Nc5nc(C)nc6sc(CC(F)(F)F)cc56)CC4)ccc32)CC1.

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

The InChIKey is ZZKNTGXOEQKEAF-HFYXTJEHSA-N. The full InChI is InChI=1S/C33H42F3N9OS2/c1-21(43-11-13-44(14-12-43)48(46)38-4)19-45-26(18-37)15-28-22(2)24(5-6-30(28)45)20-42-9-7-25(8-10-42)41-31-29-16-27(17-33(34,35)36)47-32(29)40-23(3)39-31/h5-6,15-16,21,25,38H,7-14,17,19-20H2,1-4H3,(H,39,40,41)/t21-,48?/m0/s1.

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

4-[(2S)-1-[2-cyano-4-methyl-5-[[4-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-methylpiperazine-1-sulfinamide has a molecular weight of 701.89 g/mol, XLogP of 5.12, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-1-[2-cyano-4-methyl-5-[[4-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-methylpiperazine-1-sulfinamide is sourced from PubChem (CID 142371721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).