N-[1-[[2,4-dimethyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;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;1-[(2S)-2-(4-ethylsulfonylpiperazin-1-yl)propyl]-4-methyl-5-[[4-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile

C100H129F9N22O5S5 — CID 158196207

About N-[1-[[2,4-dimethyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;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;1-[(2S)-2-(4-ethylsulfonylpiperazin-1-yl)propyl]-4-methyl-5-[[4-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile

N-[1-[[2,4-dimethyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;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;1-[(2S)-2-(4-ethylsulfonylpiperazin-1-yl)propyl]-4-methyl-5-[[4-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (PubChem CID 158196207) has the molecular formula C100H129F9N22O5S5 and a molecular weight of 2050.60 g/mol. Its IUPAC name is N-[1-[[2,4-dimethyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;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;1-[(2S)-2-(4-ethylsulfonylpiperazin-1-yl)propyl]-4-methyl-5-[[4-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile.

Molecular Properties

• Compound Name: N-[1-[[2,4-dimethyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;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;1-[(2S)-2-(4-ethylsulfonylpiperazin-1-yl)propyl]-4-methyl-5-[[4-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
• PubChem CID: 158196207
• Molecular Formula: C100H129F9N22O5S5
• Molecular Weight: 2050.60 g/mol
• Exact Mass: 2048.90
• IUPAC Name: N-[1-[[2,4-dimethyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;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;1-[(2S)-2-(4-ethylsulfonylpiperazin-1-yl)propyl]-4-methyl-5-[[4-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
• SMILES: CCS(=O)(=O)N1CCN([C@@H](C)Cn2c(C#N)cc3c(C)c(CN4CCC(Nc5nc(C)nc6sc(CC(F)(F)F)cc56)CC4)ccc32)CC1.Cc1nc(NC2CCN(Cc3ccc4c(cc(C)n4C[C@H](C)N4CCN(C=O)CC4)c3C)CC2)c2cc(CC(F)(F)F)sc2n1.Cc1nc(NC2CCN(Cc3ccc4c(cc(C)n4C[C@H](C)N4CCN(S(C)(=O)=O)CC4)c3C)CC2)c2cc(CC(F)(F)F)sc2n1
• InChI: InChI=1S/C34H43F3N8O2S2.C33H44F3N7O2S2.C33H42F3N7OS/c1-5-49(46,47)44-14-12-43(13-15-44)22(2)20-45-27(19-38)16-29-23(3)25(6-7-31(29)45)21-42-10-8-26(9-11-42)41-32-30-17-28(18-34(35,36)37)48-33(30)40-24(4)39-32;1-21-16-28-23(3)25(6-7-30(28)43(21)19-22(2)41-12-14-42(15-13-41)47(5,44)45)20-40-10-8-26(9-11-40)39-31-29-17-27(18-33(34,35)36)46-32(29)38-24(4)37-31;1-21-15-28-23(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/h6-7,16-17,22,26H,5,8-15,18,20-21H2,1-4H3,(H,39,40,41);6-7,16-17,22,26H,8-15,18-20H2,1-5H3,(H,37,38,39);5-6,15-16,20,22,26H,7-14,17-19H2,1-4H3,(H,37,38,39)/t3*22-/m000/s1
• InChIKey: GAJFYMLULCGVRY-PMWRCNAOSA-N
• XLogP: 17.30
• TPSA: 266.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Rotatable Bonds: 28
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2050.60
LogP ≤ 5	17.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[[2,4-dimethyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;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;1-[(2S)-2-(4-ethylsulfonylpiperazin-1-yl)propyl]-4-methyl-5-[[4-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?

The IUPAC name of N-[1-[[2,4-dimethyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;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;1-[(2S)-2-(4-ethylsulfonylpiperazin-1-yl)propyl]-4-methyl-5-[[4-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (CID 158196207) is N-[1-[[2,4-dimethyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;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;1-[(2S)-2-(4-ethylsulfonylpiperazin-1-yl)propyl]-4-methyl-5-[[4-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile.

What is the SMILES notation for N-[1-[[2,4-dimethyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;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;1-[(2S)-2-(4-ethylsulfonylpiperazin-1-yl)propyl]-4-methyl-5-[[4-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?

The canonical SMILES for N-[1-[[2,4-dimethyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;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;1-[(2S)-2-(4-ethylsulfonylpiperazin-1-yl)propyl]-4-methyl-5-[[4-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile is CCS(=O)(=O)N1CCN([C@@H](C)Cn2c(C#N)cc3c(C)c(CN4CCC(Nc5nc(C)nc6sc(CC(F)(F)F)cc56)CC4)ccc32)CC1.Cc1nc(NC2CCN(Cc3ccc4c(cc(C)n4C[C@H](C)N4CCN(C=O)CC4)c3C)CC2)c2cc(CC(F)(F)F)sc2n1.Cc1nc(NC2CCN(Cc3ccc4c(cc(C)n4C[C@H](C)N4CCN(S(C)(=O)=O)CC4)c3C)CC2)c2cc(CC(F)(F)F)sc2n1.

What is the InChIKey of N-[1-[[2,4-dimethyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;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;1-[(2S)-2-(4-ethylsulfonylpiperazin-1-yl)propyl]-4-methyl-5-[[4-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?

The InChIKey is GAJFYMLULCGVRY-PMWRCNAOSA-N. The full InChI is InChI=1S/C34H43F3N8O2S2.C33H44F3N7O2S2.C33H42F3N7OS/c1-5-49(46,47)44-14-12-43(13-15-44)22(2)20-45-27(19-38)16-29-23(3)25(6-7-31(29)45)21-42-10-8-26(9-11-42)41-32-30-17-28(18-34(35,36)37)48-33(30)40-24(4)39-32;1-21-16-28-23(3)25(6-7-30(28)43(21)19-22(2)41-12-14-42(15-13-41)47(5,44)45)20-40-10-8-26(9-11-40)39-31-29-17-27(18-33(34,35)36)46-32(29)38-24(4)37-31;1-21-15-28-23(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/h6-7,16-17,22,26H,5,8-15,18,20-21H2,1-4H3,(H,39,40,41);6-7,16-17,22,26H,8-15,18-20H2,1-5H3,(H,37,38,39);5-6,15-16,20,22,26H,7-14,17-19H2,1-4H3,(H,37,38,39)/t3*22-/m000/s1.

What are the key properties of N-[1-[[2,4-dimethyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;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;1-[(2S)-2-(4-ethylsulfonylpiperazin-1-yl)propyl]-4-methyl-5-[[4-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?

N-[1-[[2,4-dimethyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;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;1-[(2S)-2-(4-ethylsulfonylpiperazin-1-yl)propyl]-4-methyl-5-[[4-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile has a molecular weight of 2050.60 g/mol, XLogP of 17.30, 28 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[2,4-dimethyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;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;1-[(2S)-2-(4-ethylsulfonylpiperazin-1-yl)propyl]-4-methyl-5-[[4-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile is sourced from PubChem (CID 158196207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).