[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]methanol;4-N-[1-[[2,4-dimethyl-1-[2-(1-methylsulfonylpiperidin-4-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-2-N-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-diamine;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-(2-methylpropylsulfonyl)piperazin-1-yl]propyl]indole-2-carbonitrile

C103H138F9N23O7S6 — CID 157340177

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]methanol;4-N-[1-[[2,4-dimethyl-1-[2-(1-methylsulfonylpiperidin-4-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-2-N-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-diamine;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-(2-methylpropylsulfonyl)piperazin-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]methanol;4-N-[1-[[2,4-dimethyl-1-[2-(1-methylsulfonylpiperidin-4-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-2-N-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-diamine;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-(2-methylpropylsulfonyl)piperazin-1-yl]propyl]indole-2-carbonitrile (PubChem CID 157340177) has the molecular formula C103H138F9N23O7S6 and a molecular weight of 2173.77 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]methanol;4-N-[1-[[2,4-dimethyl-1-[2-(1-methylsulfonylpiperidin-4-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-2-N-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-diamine;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-(2-methylpropylsulfonyl)piperazin-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]methanol;4-N-[1-[[2,4-dimethyl-1-[2-(1-methylsulfonylpiperidin-4-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-2-N-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-diamine;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-(2-methylpropylsulfonyl)piperazin-1-yl]propyl]indole-2-carbonitrile
• PubChem CID: 157340177
• Molecular Formula: C103H138F9N23O7S6
• Molecular Weight: 2173.77 g/mol
• Exact Mass: 2171.93
• 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]methanol;4-N-[1-[[2,4-dimethyl-1-[2-(1-methylsulfonylpiperidin-4-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-2-N-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-diamine;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-(2-methylpropylsulfonyl)piperazin-1-yl]propyl]indole-2-carbonitrile
• SMILES: CNc1nc(NC2CCN(Cc3ccc4c(cc(C#N)n4C[C@H](C)N4CCN(S(=O)(=O)CC(C)C)CC4)c3C)CC2)c2cc(CC(F)(F)F)sc2n1.CNc1nc(NC2CCN(Cc3ccc4c(cc(C)n4CC(C)C4CCN(S(C)(=O)=O)CC4)c3C)CC2)c2cc(CC(F)(F)F)sc2n1.Cc1c(CN2CCC(Nc3nc(CO)nc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C)n2C[C@H](C)N1CCN(S(C)(=O)=O)CC1
• InChI: InChI=1S/C36H48F3N9O2S2.C34H46F3N7O2S2.C33H44F3N7O3S2/c1-23(2)22-52(49,50)47-14-12-46(13-15-47)24(3)20-48-28(19-40)16-30-25(4)26(6-7-32(30)48)21-45-10-8-27(9-11-45)42-33-31-17-29(18-36(37,38)39)51-34(31)44-35(41-5)43-33;1-21(24-8-14-43(15-9-24)48(5,45)46)19-44-22(2)16-28-23(3)25(6-7-30(28)44)20-42-12-10-26(11-13-42)39-31-29-17-27(18-34(35,36)37)47-32(29)41-33(38-4)40-31;1-21-15-27-23(3)24(5-6-29(27)43(21)18-22(2)41-11-13-42(14-12-41)48(4,45)46)19-40-9-7-25(8-10-40)37-31-28-16-26(17-33(34,35)36)47-32(28)39-30(20-44)38-31/h6-7,16-17,23-24,27H,8-15,18,20-22H2,1-5H3,(H2,41,42,43,44);6-7,16-17,21,24,26H,8-15,18-20H2,1-5H3,(H2,38,39,40,41);5-6,15-16,22,25,44H,7-14,17-20H2,1-4H3,(H,37,38,39)/t24-;;22-/m0.0/s1
• InChIKey: BGHOGONADWUPHX-LYQWRQDMSA-N
• XLogP: 17.74
• TPSA: 324.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 30
• Rotatable Bonds: 32
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2173.77
LogP ≤ 5	17.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	30

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]methanol;4-N-[1-[[2,4-dimethyl-1-[2-(1-methylsulfonylpiperidin-4-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-2-N-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-diamine;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-(2-methylpropylsulfonyl)piperazin-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]methanol;4-N-[1-[[2,4-dimethyl-1-[2-(1-methylsulfonylpiperidin-4-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-2-N-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-diamine;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-(2-methylpropylsulfonyl)piperazin-1-yl]propyl]indole-2-carbonitrile (CID 157340177) 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]methanol;4-N-[1-[[2,4-dimethyl-1-[2-(1-methylsulfonylpiperidin-4-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-2-N-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-diamine;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-(2-methylpropylsulfonyl)piperazin-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]methanol;4-N-[1-[[2,4-dimethyl-1-[2-(1-methylsulfonylpiperidin-4-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-2-N-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-diamine;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-(2-methylpropylsulfonyl)piperazin-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]methanol;4-N-[1-[[2,4-dimethyl-1-[2-(1-methylsulfonylpiperidin-4-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-2-N-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-diamine;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-(2-methylpropylsulfonyl)piperazin-1-yl]propyl]indole-2-carbonitrile is CNc1nc(NC2CCN(Cc3ccc4c(cc(C#N)n4C[C@H](C)N4CCN(S(=O)(=O)CC(C)C)CC4)c3C)CC2)c2cc(CC(F)(F)F)sc2n1.CNc1nc(NC2CCN(Cc3ccc4c(cc(C)n4CC(C)C4CCN(S(C)(=O)=O)CC4)c3C)CC2)c2cc(CC(F)(F)F)sc2n1.Cc1c(CN2CCC(Nc3nc(CO)nc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C)n2C[C@H](C)N1CCN(S(C)(=O)=O)CC1.

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]methanol;4-N-[1-[[2,4-dimethyl-1-[2-(1-methylsulfonylpiperidin-4-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-2-N-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-diamine;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-(2-methylpropylsulfonyl)piperazin-1-yl]propyl]indole-2-carbonitrile?

The InChIKey is BGHOGONADWUPHX-LYQWRQDMSA-N. The full InChI is InChI=1S/C36H48F3N9O2S2.C34H46F3N7O2S2.C33H44F3N7O3S2/c1-23(2)22-52(49,50)47-14-12-46(13-15-47)24(3)20-48-28(19-40)16-30-25(4)26(6-7-32(30)48)21-45-10-8-27(9-11-45)42-33-31-17-29(18-36(37,38)39)51-34(31)44-35(41-5)43-33;1-21(24-8-14-43(15-9-24)48(5,45)46)19-44-22(2)16-28-23(3)25(6-7-30(28)44)20-42-12-10-26(11-13-42)39-31-29-17-27(18-34(35,36)37)47-32(29)41-33(38-4)40-31;1-21-15-27-23(3)24(5-6-29(27)43(21)18-22(2)41-11-13-42(14-12-41)48(4,45)46)19-40-9-7-25(8-10-40)37-31-28-16-26(17-33(34,35)36)47-32(28)39-30(20-44)38-31/h6-7,16-17,23-24,27H,8-15,18,20-22H2,1-5H3,(H2,41,42,43,44);6-7,16-17,21,24,26H,8-15,18-20H2,1-5H3,(H2,38,39,40,41);5-6,15-16,22,25,44H,7-14,17-20H2,1-4H3,(H,37,38,39)/t24-;;22-/m0.0/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]methanol;4-N-[1-[[2,4-dimethyl-1-[2-(1-methylsulfonylpiperidin-4-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-2-N-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-diamine;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-(2-methylpropylsulfonyl)piperazin-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]methanol;4-N-[1-[[2,4-dimethyl-1-[2-(1-methylsulfonylpiperidin-4-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-2-N-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-diamine;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-(2-methylpropylsulfonyl)piperazin-1-yl]propyl]indole-2-carbonitrile has a molecular weight of 2173.77 g/mol, XLogP of 17.74, 32 rotatable bonds, 6 hydrogen bond donors, and 30 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]methanol;4-N-[1-[[2,4-dimethyl-1-[2-(1-methylsulfonylpiperidin-4-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-2-N-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-diamine;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-(2-methylpropylsulfonyl)piperazin-1-yl]propyl]indole-2-carbonitrile is sourced from PubChem (CID 157340177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).