4-[(2S)-1-[5-[[4-[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-2-cyano-4-methylindol-1-yl]propan-2-yl]-N-methylpiperazine-1-sulfonamide;4-[(2S)-1-[5-[[4-[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-2,4-dimethylindol-1-yl]propan-2-yl]piperazine-1-carbaldehyde;4-N-[1-[[2,4-dimethyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-diamine;4-[(2S)-1-[2,4-dimethyl-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]piperazine-1-carbaldehyde

C129H167F12N33O6S6 — CID 158333862

About 4-[(2S)-1-[5-[[4-[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-2-cyano-4-methylindol-1-yl]propan-2-yl]-N-methylpiperazine-1-sulfonamide;4-[(2S)-1-[5-[[4-[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-2,4-dimethylindol-1-yl]propan-2-yl]piperazine-1-carbaldehyde;4-N-[1-[[2,4-dimethyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-diamine;4-[(2S)-1-[2,4-dimethyl-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]piperazine-1-carbaldehyde

4-[(2S)-1-[5-[[4-[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-2-cyano-4-methylindol-1-yl]propan-2-yl]-N-methylpiperazine-1-sulfonamide;4-[(2S)-1-[5-[[4-[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-2,4-dimethylindol-1-yl]propan-2-yl]piperazine-1-carbaldehyde;4-N-[1-[[2,4-dimethyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-diamine;4-[(2S)-1-[2,4-dimethyl-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]piperazine-1-carbaldehyde (PubChem CID 158333862) has the molecular formula C129H167F12N33O6S6 and a molecular weight of 2696.36 g/mol. Its IUPAC name is 4-[(2S)-1-[5-[[4-[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-2-cyano-4-methylindol-1-yl]propan-2-yl]-N-methylpiperazine-1-sulfonamide;4-[(2S)-1-[5-[[4-[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-2,4-dimethylindol-1-yl]propan-2-yl]piperazine-1-carbaldehyde;4-N-[1-[[2,4-dimethyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-diamine;4-[(2S)-1-[2,4-dimethyl-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]piperazine-1-carbaldehyde.

Molecular Properties

• Compound Name: 4-[(2S)-1-[5-[[4-[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-2-cyano-4-methylindol-1-yl]propan-2-yl]-N-methylpiperazine-1-sulfonamide;4-[(2S)-1-[5-[[4-[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-2,4-dimethylindol-1-yl]propan-2-yl]piperazine-1-carbaldehyde;4-N-[1-[[2,4-dimethyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-diamine;4-[(2S)-1-[2,4-dimethyl-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]piperazine-1-carbaldehyde
• PubChem CID: 158333862
• Molecular Formula: C129H167F12N33O6S6
• Molecular Weight: 2696.36 g/mol
• Exact Mass: 2694.19
• IUPAC Name: 4-[(2S)-1-[5-[[4-[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-2-cyano-4-methylindol-1-yl]propan-2-yl]-N-methylpiperazine-1-sulfonamide;4-[(2S)-1-[5-[[4-[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-2,4-dimethylindol-1-yl]propan-2-yl]piperazine-1-carbaldehyde;4-N-[1-[[2,4-dimethyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-diamine;4-[(2S)-1-[2,4-dimethyl-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]piperazine-1-carbaldehyde
• SMILES: CNS(=O)(=O)N1CCN([C@@H](C)Cn2c(C#N)cc3c(C)c(CN4CCC(Nc5nc(N)nc6sc(CC(F)(F)F)cc56)CC4)ccc32)CC1.Cc1c(CN2CCC(Nc3nc(N)nc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C)n2C[C@H](C)N1CCN(C=O)CC1.Cc1c(CN2CCC(Nc3nc(N)nc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C)n2C[C@H](C)N1CCN(S(C)(=O)=O)CC1.Cc1nc(NC2CCN(Cc3ccc4c(cc(C)n4C[C@H](C)N4CCN(C=O)CC4)c3C)CC2)c2cc(CC(F)(F)F)sc2n1
• InChI: InChI=1S/C33H42F3N7OS.C32H41F3N10O2S2.C32H43F3N8O2S2.C32H41F3N8OS/c1-21-15-28-23(3)25(5-6-30(28)43(21)18-22(2)42-13-11-41(20-44)12-14-42)19-40-9-7-26(8-10-40)39-31-29-16-27(17-33(34,35)36)45-32(29)38-24(4)37-31;1-20(43-10-12-44(13-11-43)49(46,47)38-3)18-45-24(17-36)14-26-21(2)22(4-5-28(26)45)19-42-8-6-23(7-9-42)39-29-27-15-25(16-32(33,34)35)48-30(27)41-31(37)40-29;1-20-15-26-22(3)23(5-6-28(26)43(20)18-21(2)41-11-13-42(14-12-41)47(4,44)45)19-40-9-7-24(8-10-40)37-29-27-16-25(17-32(33,34)35)46-30(27)39-31(36)38-29;1-20-14-26-22(3)23(4-5-28(26)43(20)17-21(2)42-12-10-41(19-44)11-13-42)18-40-8-6-24(7-9-40)37-29-27-15-25(16-32(33,34)35)45-30(27)39-31(36)38-29/h5-6,15-16,20,22,26H,7-14,17-19H2,1-4H3,(H,37,38,39);4-5,14-15,20,23,38H,6-13,16,18-19H2,1-3H3,(H3,37,39,40,41);5-6,15-16,21,24H,7-14,17-19H2,1-4H3,(H3,36,37,38,39);4-5,14-15,19,21,24H,6-13,16-18H2,1-3H3,(H3,36,37,38,39)/t22-;20-;2*21-/m0000/s1
• InChIKey: GQINKOHMUYBVBY-POWWQJCESA-N
• XLogP: 20.16
• TPSA: 426.14 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 38
• Rotatable Bonds: 37
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2696.36
LogP ≤ 5	20.16
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1-[5-[[4-[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-2-cyano-4-methylindol-1-yl]propan-2-yl]-N-methylpiperazine-1-sulfonamide;4-[(2S)-1-[5-[[4-[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-2,4-dimethylindol-1-yl]propan-2-yl]piperazine-1-carbaldehyde;4-N-[1-[[2,4-dimethyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-diamine;4-[(2S)-1-[2,4-dimethyl-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]piperazine-1-carbaldehyde?

The IUPAC name of 4-[(2S)-1-[5-[[4-[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-2-cyano-4-methylindol-1-yl]propan-2-yl]-N-methylpiperazine-1-sulfonamide;4-[(2S)-1-[5-[[4-[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-2,4-dimethylindol-1-yl]propan-2-yl]piperazine-1-carbaldehyde;4-N-[1-[[2,4-dimethyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-diamine;4-[(2S)-1-[2,4-dimethyl-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]piperazine-1-carbaldehyde (CID 158333862) is 4-[(2S)-1-[5-[[4-[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-2-cyano-4-methylindol-1-yl]propan-2-yl]-N-methylpiperazine-1-sulfonamide;4-[(2S)-1-[5-[[4-[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-2,4-dimethylindol-1-yl]propan-2-yl]piperazine-1-carbaldehyde;4-N-[1-[[2,4-dimethyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-diamine;4-[(2S)-1-[2,4-dimethyl-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]piperazine-1-carbaldehyde.

What is the SMILES notation for 4-[(2S)-1-[5-[[4-[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-2-cyano-4-methylindol-1-yl]propan-2-yl]-N-methylpiperazine-1-sulfonamide;4-[(2S)-1-[5-[[4-[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-2,4-dimethylindol-1-yl]propan-2-yl]piperazine-1-carbaldehyde;4-N-[1-[[2,4-dimethyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-diamine;4-[(2S)-1-[2,4-dimethyl-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]piperazine-1-carbaldehyde?

The canonical SMILES for 4-[(2S)-1-[5-[[4-[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-2-cyano-4-methylindol-1-yl]propan-2-yl]-N-methylpiperazine-1-sulfonamide;4-[(2S)-1-[5-[[4-[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-2,4-dimethylindol-1-yl]propan-2-yl]piperazine-1-carbaldehyde;4-N-[1-[[2,4-dimethyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-diamine;4-[(2S)-1-[2,4-dimethyl-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]piperazine-1-carbaldehyde is CNS(=O)(=O)N1CCN([C@@H](C)Cn2c(C#N)cc3c(C)c(CN4CCC(Nc5nc(N)nc6sc(CC(F)(F)F)cc56)CC4)ccc32)CC1.Cc1c(CN2CCC(Nc3nc(N)nc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C)n2C[C@H](C)N1CCN(C=O)CC1.Cc1c(CN2CCC(Nc3nc(N)nc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C)n2C[C@H](C)N1CCN(S(C)(=O)=O)CC1.Cc1nc(NC2CCN(Cc3ccc4c(cc(C)n4C[C@H](C)N4CCN(C=O)CC4)c3C)CC2)c2cc(CC(F)(F)F)sc2n1.

What is the InChIKey of 4-[(2S)-1-[5-[[4-[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-2-cyano-4-methylindol-1-yl]propan-2-yl]-N-methylpiperazine-1-sulfonamide;4-[(2S)-1-[5-[[4-[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-2,4-dimethylindol-1-yl]propan-2-yl]piperazine-1-carbaldehyde;4-N-[1-[[2,4-dimethyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-diamine;4-[(2S)-1-[2,4-dimethyl-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]piperazine-1-carbaldehyde?

The InChIKey is GQINKOHMUYBVBY-POWWQJCESA-N. The full InChI is InChI=1S/C33H42F3N7OS.C32H41F3N10O2S2.C32H43F3N8O2S2.C32H41F3N8OS/c1-21-15-28-23(3)25(5-6-30(28)43(21)18-22(2)42-13-11-41(20-44)12-14-42)19-40-9-7-26(8-10-40)39-31-29-16-27(17-33(34,35)36)45-32(29)38-24(4)37-31;1-20(43-10-12-44(13-11-43)49(46,47)38-3)18-45-24(17-36)14-26-21(2)22(4-5-28(26)45)19-42-8-6-23(7-9-42)39-29-27-15-25(16-32(33,34)35)48-30(27)41-31(37)40-29;1-20-15-26-22(3)23(5-6-28(26)43(20)18-21(2)41-11-13-42(14-12-41)47(4,44)45)19-40-9-7-24(8-10-40)37-29-27-16-25(17-32(33,34)35)46-30(27)39-31(36)38-29;1-20-14-26-22(3)23(4-5-28(26)43(20)17-21(2)42-12-10-41(19-44)11-13-42)18-40-8-6-24(7-9-40)37-29-27-15-25(16-32(33,34)35)45-30(27)39-31(36)38-29/h5-6,15-16,20,22,26H,7-14,17-19H2,1-4H3,(H,37,38,39);4-5,14-15,20,23,38H,6-13,16,18-19H2,1-3H3,(H3,37,39,40,41);5-6,15-16,21,24H,7-14,17-19H2,1-4H3,(H3,36,37,38,39);4-5,14-15,19,21,24H,6-13,16-18H2,1-3H3,(H3,36,37,38,39)/t22-;20-;2*21-/m0000/s1.

What are the key properties of 4-[(2S)-1-[5-[[4-[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-2-cyano-4-methylindol-1-yl]propan-2-yl]-N-methylpiperazine-1-sulfonamide;4-[(2S)-1-[5-[[4-[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-2,4-dimethylindol-1-yl]propan-2-yl]piperazine-1-carbaldehyde;4-N-[1-[[2,4-dimethyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-diamine;4-[(2S)-1-[2,4-dimethyl-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]piperazine-1-carbaldehyde?

4-[(2S)-1-[5-[[4-[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-2-cyano-4-methylindol-1-yl]propan-2-yl]-N-methylpiperazine-1-sulfonamide;4-[(2S)-1-[5-[[4-[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-2,4-dimethylindol-1-yl]propan-2-yl]piperazine-1-carbaldehyde;4-N-[1-[[2,4-dimethyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-diamine;4-[(2S)-1-[2,4-dimethyl-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]piperazine-1-carbaldehyde has a molecular weight of 2696.36 g/mol, XLogP of 20.16, 37 rotatable bonds, 8 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-1-[5-[[4-[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-2-cyano-4-methylindol-1-yl]propan-2-yl]-N-methylpiperazine-1-sulfonamide;4-[(2S)-1-[5-[[4-[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-2,4-dimethylindol-1-yl]propan-2-yl]piperazine-1-carbaldehyde;4-N-[1-[[2,4-dimethyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-diamine;4-[(2S)-1-[2,4-dimethyl-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]piperazine-1-carbaldehyde is sourced from PubChem (CID 158333862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).