[4-[[1-[[2,4-dimethyl-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]pyrimidin-2-yl]methyl acetate;5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[(2S)-2-(3-methylidenepiperidin-1-yl)propyl]indole-2-carbonitrile;4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-(4-methyl-3-methylidenepiperazin-1-yl)propyl]indole-2-carbonitrile

C104H130F9N23O4S4 — CID 158044370

About [4-[[1-[[2,4-dimethyl-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]pyrimidin-2-yl]methyl acetate;5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[(2S)-2-(3-methylidenepiperidin-1-yl)propyl]indole-2-carbonitrile;4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-(4-methyl-3-methylidenepiperazin-1-yl)propyl]indole-2-carbonitrile

[4-[[1-[[2,4-dimethyl-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]pyrimidin-2-yl]methyl acetate;5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[(2S)-2-(3-methylidenepiperidin-1-yl)propyl]indole-2-carbonitrile;4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-(4-methyl-3-methylidenepiperazin-1-yl)propyl]indole-2-carbonitrile (PubChem CID 158044370) has the molecular formula C104H130F9N23O4S4 and a molecular weight of 2065.59 g/mol. Its IUPAC name is [4-[[1-[[2,4-dimethyl-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]pyrimidin-2-yl]methyl acetate;5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[(2S)-2-(3-methylidenepiperidin-1-yl)propyl]indole-2-carbonitrile;4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-(4-methyl-3-methylidenepiperazin-1-yl)propyl]indole-2-carbonitrile.

Molecular Properties

• Compound Name: [4-[[1-[[2,4-dimethyl-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]pyrimidin-2-yl]methyl acetate;5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[(2S)-2-(3-methylidenepiperidin-1-yl)propyl]indole-2-carbonitrile;4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-(4-methyl-3-methylidenepiperazin-1-yl)propyl]indole-2-carbonitrile
• PubChem CID: 158044370
• Molecular Formula: C104H130F9N23O4S4
• Molecular Weight: 2065.59 g/mol
• Exact Mass: 2063.94
• IUPAC Name: [4-[[1-[[2,4-dimethyl-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]pyrimidin-2-yl]methyl acetate;5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[(2S)-2-(3-methylidenepiperidin-1-yl)propyl]indole-2-carbonitrile;4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-(4-methyl-3-methylidenepiperazin-1-yl)propyl]indole-2-carbonitrile
• SMILES: C=C1CCCN([C@@H](C)Cn2c(C#N)cc3c(C)c(CN4CCC(Nc5nc(CC)nc6sc(CC(F)(F)F)cc56)CC4)ccc32)C1.C=C1CN([C@@H](C)Cn2c(C#N)cc3c(C)c(CN4CCC(Nc5nc(NC)nc6sc(CC(F)(F)F)cc56)CC4)ccc32)CCN1C.CC(=O)OCc1nc(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/C35H46F3N7O4S2.C35H42F3N7S.C34H42F3N9S/c1-22-16-29-24(3)26(6-7-31(29)45(22)19-23(2)43-12-14-44(15-13-43)51(5,47)48)20-42-10-8-27(9-11-42)39-33-30-17-28(18-35(36,37)38)50-34(30)41-32(40-33)21-49-25(4)46;1-5-32-41-33(30-16-28(17-35(36,37)38)46-34(30)42-32)40-26-10-13-43(14-11-26)21-25-8-9-31-29(24(25)4)15-27(18-39)45(31)20-23(3)44-12-6-7-22(2)19-44;1-21-18-45(13-12-43(21)5)22(2)19-46-26(17-38)14-28-23(3)24(6-7-30(28)46)20-44-10-8-25(9-11-44)40-31-29-15-27(16-34(35,36)37)47-32(29)42-33(39-4)41-31/h6-7,16-17,23,27H,8-15,18-21H2,1-5H3,(H,39,40,41);8-9,15-16,23,26H,2,5-7,10-14,17,19-21H2,1,3-4H3,(H,40,41,42);6-7,14-15,22,25H,1,8-13,16,18-20H2,2-5H3,(H2,39,40,41,42)/t2*23-;22-/m000/s1
• InChIKey: FISNNYSNQJDGIT-MMVANNBYSA-N
• XLogP: 19.28
• TPSA: 274.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 29
• Rotatable Bonds: 29
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2065.59
LogP ≤ 5	19.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[1-[[2,4-dimethyl-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]pyrimidin-2-yl]methyl acetate;5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[(2S)-2-(3-methylidenepiperidin-1-yl)propyl]indole-2-carbonitrile;4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-(4-methyl-3-methylidenepiperazin-1-yl)propyl]indole-2-carbonitrile?

The IUPAC name of [4-[[1-[[2,4-dimethyl-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]pyrimidin-2-yl]methyl acetate;5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[(2S)-2-(3-methylidenepiperidin-1-yl)propyl]indole-2-carbonitrile;4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-(4-methyl-3-methylidenepiperazin-1-yl)propyl]indole-2-carbonitrile (CID 158044370) is [4-[[1-[[2,4-dimethyl-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]pyrimidin-2-yl]methyl acetate;5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[(2S)-2-(3-methylidenepiperidin-1-yl)propyl]indole-2-carbonitrile;4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-(4-methyl-3-methylidenepiperazin-1-yl)propyl]indole-2-carbonitrile.

What is the SMILES notation for [4-[[1-[[2,4-dimethyl-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]pyrimidin-2-yl]methyl acetate;5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[(2S)-2-(3-methylidenepiperidin-1-yl)propyl]indole-2-carbonitrile;4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-(4-methyl-3-methylidenepiperazin-1-yl)propyl]indole-2-carbonitrile?

The canonical SMILES for [4-[[1-[[2,4-dimethyl-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]pyrimidin-2-yl]methyl acetate;5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[(2S)-2-(3-methylidenepiperidin-1-yl)propyl]indole-2-carbonitrile;4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-(4-methyl-3-methylidenepiperazin-1-yl)propyl]indole-2-carbonitrile is C=C1CCCN([C@@H](C)Cn2c(C#N)cc3c(C)c(CN4CCC(Nc5nc(CC)nc6sc(CC(F)(F)F)cc56)CC4)ccc32)C1.C=C1CN([C@@H](C)Cn2c(C#N)cc3c(C)c(CN4CCC(Nc5nc(NC)nc6sc(CC(F)(F)F)cc56)CC4)ccc32)CCN1C.CC(=O)OCc1nc(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 [4-[[1-[[2,4-dimethyl-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]pyrimidin-2-yl]methyl acetate;5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[(2S)-2-(3-methylidenepiperidin-1-yl)propyl]indole-2-carbonitrile;4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-(4-methyl-3-methylidenepiperazin-1-yl)propyl]indole-2-carbonitrile?

The InChIKey is FISNNYSNQJDGIT-MMVANNBYSA-N. The full InChI is InChI=1S/C35H46F3N7O4S2.C35H42F3N7S.C34H42F3N9S/c1-22-16-29-24(3)26(6-7-31(29)45(22)19-23(2)43-12-14-44(15-13-43)51(5,47)48)20-42-10-8-27(9-11-42)39-33-30-17-28(18-35(36,37)38)50-34(30)41-32(40-33)21-49-25(4)46;1-5-32-41-33(30-16-28(17-35(36,37)38)46-34(30)42-32)40-26-10-13-43(14-11-26)21-25-8-9-31-29(24(25)4)15-27(18-39)45(31)20-23(3)44-12-6-7-22(2)19-44;1-21-18-45(13-12-43(21)5)22(2)19-46-26(17-38)14-28-23(3)24(6-7-30(28)46)20-44-10-8-25(9-11-44)40-31-29-15-27(16-34(35,36)37)47-32(29)42-33(39-4)41-31/h6-7,16-17,23,27H,8-15,18-21H2,1-5H3,(H,39,40,41);8-9,15-16,23,26H,2,5-7,10-14,17,19-21H2,1,3-4H3,(H,40,41,42);6-7,14-15,22,25H,1,8-13,16,18-20H2,2-5H3,(H2,39,40,41,42)/t2*23-;22-/m000/s1.

What are the key properties of [4-[[1-[[2,4-dimethyl-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]pyrimidin-2-yl]methyl acetate;5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[(2S)-2-(3-methylidenepiperidin-1-yl)propyl]indole-2-carbonitrile;4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-(4-methyl-3-methylidenepiperazin-1-yl)propyl]indole-2-carbonitrile?

[4-[[1-[[2,4-dimethyl-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]pyrimidin-2-yl]methyl acetate;5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[(2S)-2-(3-methylidenepiperidin-1-yl)propyl]indole-2-carbonitrile;4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-(4-methyl-3-methylidenepiperazin-1-yl)propyl]indole-2-carbonitrile has a molecular weight of 2065.59 g/mol, XLogP of 19.28, 29 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[1-[[2,4-dimethyl-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]pyrimidin-2-yl]methyl acetate;5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[(2S)-2-(3-methylidenepiperidin-1-yl)propyl]indole-2-carbonitrile;4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-(4-methyl-3-methylidenepiperazin-1-yl)propyl]indole-2-carbonitrile is sourced from PubChem (CID 158044370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).