4-[[1-[[2-cyano-4-methyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]amino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-5-carboxylic acid

C33H39F3N8O4S2 — CID 138497517

About 4-[[1-[[2-cyano-4-methyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]amino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-5-carboxylic acid

4-[[1-[[2-cyano-4-methyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]amino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-5-carboxylic acid (PubChem CID 138497517) has the molecular formula C33H39F3N8O4S2 and a molecular weight of 732.86 g/mol. Its IUPAC name is 4-[[1-[[2-cyano-4-methyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]amino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[1-[[2-cyano-4-methyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]amino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-5-carboxylic acid
• PubChem CID: 138497517
• Molecular Formula: C33H39F3N8O4S2
• Molecular Weight: 732.86 g/mol
• Exact Mass: 732.25
• IUPAC Name: 4-[[1-[[2-cyano-4-methyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]amino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-5-carboxylic acid
• SMILES: Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)c(C(=O)O)c34)CC2)ccc2c1cc(C#N)n2C[C@H](C)N1CCN(S(C)(=O)=O)CC1
• InChI: InChI=1S/C33H39F3N8O4S2/c1-20(42-10-12-43(13-11-42)50(3,47)48)17-44-24(16-37)14-25-21(2)22(4-5-26(25)44)18-41-8-6-23(7-9-41)40-30-29-28(32(45)46)27(15-33(34,35)36)49-31(29)39-19-38-30/h4-5,14,19-20,23H,6-13,15,17-18H2,1-3H3,(H,45,46)(H,38,39,40)/t20-/m0/s1
• InChIKey: FMCJTGNJWKTNBM-FQEVSTJZSA-N
• XLogP: 4.67
• TPSA: 147.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.86
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[2-cyano-4-methyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]amino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-5-carboxylic acid?

The IUPAC name of 4-[[1-[[2-cyano-4-methyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]amino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-5-carboxylic acid (CID 138497517) is 4-[[1-[[2-cyano-4-methyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]amino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-5-carboxylic acid.

What is the SMILES notation for 4-[[1-[[2-cyano-4-methyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]amino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-5-carboxylic acid?

The canonical SMILES for 4-[[1-[[2-cyano-4-methyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]amino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-5-carboxylic acid is Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)c(C(=O)O)c34)CC2)ccc2c1cc(C#N)n2C[C@H](C)N1CCN(S(C)(=O)=O)CC1.

What is the InChIKey of 4-[[1-[[2-cyano-4-methyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]amino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-5-carboxylic acid?

The InChIKey is FMCJTGNJWKTNBM-FQEVSTJZSA-N. The full InChI is InChI=1S/C33H39F3N8O4S2/c1-20(42-10-12-43(13-11-42)50(3,47)48)17-44-24(16-37)14-25-21(2)22(4-5-26(25)44)18-41-8-6-23(7-9-41)40-30-29-28(32(45)46)27(15-33(34,35)36)49-31(29)39-19-38-30/h4-5,14,19-20,23H,6-13,15,17-18H2,1-3H3,(H,45,46)(H,38,39,40)/t20-/m0/s1.

What are the key properties of 4-[[1-[[2-cyano-4-methyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]amino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-5-carboxylic acid?

4-[[1-[[2-cyano-4-methyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]amino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-5-carboxylic acid has a molecular weight of 732.86 g/mol, XLogP of 4.67, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[[2-cyano-4-methyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]amino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 138497517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).