5-[[4-[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-(4-cyclopropylsulfonylpiperazin-1-yl)propyl]-4-methylindole-2-carbonitrile;4-[(2S)-1-[2-cyano-4-methyl-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]-N-methylpiperazine-1-sulfonamide;1-[(2S)-2-(4-cyclopropylsulfonylpiperazin-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

C102H127F9N26O6S6 — CID 157116043

About 5-[[4-[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-(4-cyclopropylsulfonylpiperazin-1-yl)propyl]-4-methylindole-2-carbonitrile;4-[(2S)-1-[2-cyano-4-methyl-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]-N-methylpiperazine-1-sulfonamide;1-[(2S)-2-(4-cyclopropylsulfonylpiperazin-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

5-[[4-[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-(4-cyclopropylsulfonylpiperazin-1-yl)propyl]-4-methylindole-2-carbonitrile;4-[(2S)-1-[2-cyano-4-methyl-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]-N-methylpiperazine-1-sulfonamide;1-[(2S)-2-(4-cyclopropylsulfonylpiperazin-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 157116043) has the molecular formula C102H127F9N26O6S6 and a molecular weight of 2176.70 g/mol. Its IUPAC name is 5-[[4-[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-(4-cyclopropylsulfonylpiperazin-1-yl)propyl]-4-methylindole-2-carbonitrile;4-[(2S)-1-[2-cyano-4-methyl-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]-N-methylpiperazine-1-sulfonamide;1-[(2S)-2-(4-cyclopropylsulfonylpiperazin-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: 5-[[4-[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-(4-cyclopropylsulfonylpiperazin-1-yl)propyl]-4-methylindole-2-carbonitrile;4-[(2S)-1-[2-cyano-4-methyl-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]-N-methylpiperazine-1-sulfonamide;1-[(2S)-2-(4-cyclopropylsulfonylpiperazin-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: 157116043
• Molecular Formula: C102H127F9N26O6S6
• Molecular Weight: 2176.70 g/mol
• Exact Mass: 2174.86
• IUPAC Name: 5-[[4-[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-(4-cyclopropylsulfonylpiperazin-1-yl)propyl]-4-methylindole-2-carbonitrile;4-[(2S)-1-[2-cyano-4-methyl-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]-N-methylpiperazine-1-sulfonamide;1-[(2S)-2-(4-cyclopropylsulfonylpiperazin-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: CNS(=O)(=O)N1CCN([C@@H](C)Cn2c(C#N)cc3c(C)c(CN4CCC(Nc5nc(C)nc6sc(CC(F)(F)F)cc56)CC4)ccc32)CC1.Cc1c(CN2CCC(Nc3nc(N)nc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2C[C@H](C)N1CCN(S(=O)(=O)C2CC2)CC1.Cc1nc(NC2CCN(Cc3ccc4c(cc(C#N)n4C[C@H](C)N4CCN(S(=O)(=O)C5CC5)CC4)c3C)CC2)c2cc(CC(F)(F)F)sc2n1
• InChI: InChI=1S/C35H43F3N8O2S2.C34H42F3N9O2S2.C33H42F3N9O2S2/c1-22(44-12-14-45(15-13-44)50(47,48)29-5-6-29)20-46-27(19-39)16-30-23(2)25(4-7-32(30)46)21-43-10-8-26(9-11-43)42-33-31-17-28(18-35(36,37)38)49-34(31)41-24(3)40-33;1-21(44-11-13-45(14-12-44)50(47,48)27-4-5-27)19-46-25(18-38)15-28-22(2)23(3-6-30(28)46)20-43-9-7-24(8-10-43)40-31-29-16-26(17-34(35,36)37)49-32(29)42-33(39)41-31;1-21(43-11-13-44(14-12-43)49(46,47)38-4)19-45-26(18-37)15-28-22(2)24(5-6-30(28)45)20-42-9-7-25(8-10-42)41-31-29-16-27(17-33(34,35)36)48-32(29)40-23(3)39-31/h4,7,16-17,22,26,29H,5-6,8-15,18,20-21H2,1-3H3,(H,40,41,42);3,6,15-16,21,24,27H,4-5,7-14,17,19-20H2,1-2H3,(H3,39,40,41,42);5-6,15-16,21,25,38H,7-14,17,19-20H2,1-4H3,(H,39,40,41)/t22-;2*21-/m000/s1
• InChIKey: AHKLIIRGDALKRC-VOTKLQLZSA-N
• XLogP: 15.69
• TPSA: 369.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 31
• Rotatable Bonds: 30
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2176.70
LogP ≤ 5	15.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-(4-cyclopropylsulfonylpiperazin-1-yl)propyl]-4-methylindole-2-carbonitrile;4-[(2S)-1-[2-cyano-4-methyl-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]-N-methylpiperazine-1-sulfonamide;1-[(2S)-2-(4-cyclopropylsulfonylpiperazin-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 5-[[4-[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-(4-cyclopropylsulfonylpiperazin-1-yl)propyl]-4-methylindole-2-carbonitrile;4-[(2S)-1-[2-cyano-4-methyl-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]-N-methylpiperazine-1-sulfonamide;1-[(2S)-2-(4-cyclopropylsulfonylpiperazin-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 157116043) is 5-[[4-[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-(4-cyclopropylsulfonylpiperazin-1-yl)propyl]-4-methylindole-2-carbonitrile;4-[(2S)-1-[2-cyano-4-methyl-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]-N-methylpiperazine-1-sulfonamide;1-[(2S)-2-(4-cyclopropylsulfonylpiperazin-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 5-[[4-[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-(4-cyclopropylsulfonylpiperazin-1-yl)propyl]-4-methylindole-2-carbonitrile;4-[(2S)-1-[2-cyano-4-methyl-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]-N-methylpiperazine-1-sulfonamide;1-[(2S)-2-(4-cyclopropylsulfonylpiperazin-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 5-[[4-[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-(4-cyclopropylsulfonylpiperazin-1-yl)propyl]-4-methylindole-2-carbonitrile;4-[(2S)-1-[2-cyano-4-methyl-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]-N-methylpiperazine-1-sulfonamide;1-[(2S)-2-(4-cyclopropylsulfonylpiperazin-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 CNS(=O)(=O)N1CCN([C@@H](C)Cn2c(C#N)cc3c(C)c(CN4CCC(Nc5nc(C)nc6sc(CC(F)(F)F)cc56)CC4)ccc32)CC1.Cc1c(CN2CCC(Nc3nc(N)nc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2C[C@H](C)N1CCN(S(=O)(=O)C2CC2)CC1.Cc1nc(NC2CCN(Cc3ccc4c(cc(C#N)n4C[C@H](C)N4CCN(S(=O)(=O)C5CC5)CC4)c3C)CC2)c2cc(CC(F)(F)F)sc2n1.

What is the InChIKey of 5-[[4-[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-(4-cyclopropylsulfonylpiperazin-1-yl)propyl]-4-methylindole-2-carbonitrile;4-[(2S)-1-[2-cyano-4-methyl-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]-N-methylpiperazine-1-sulfonamide;1-[(2S)-2-(4-cyclopropylsulfonylpiperazin-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 AHKLIIRGDALKRC-VOTKLQLZSA-N. The full InChI is InChI=1S/C35H43F3N8O2S2.C34H42F3N9O2S2.C33H42F3N9O2S2/c1-22(44-12-14-45(15-13-44)50(47,48)29-5-6-29)20-46-27(19-39)16-30-23(2)25(4-7-32(30)46)21-43-10-8-26(9-11-43)42-33-31-17-28(18-35(36,37)38)49-34(31)41-24(3)40-33;1-21(44-11-13-45(14-12-44)50(47,48)27-4-5-27)19-46-25(18-38)15-28-22(2)23(3-6-30(28)46)20-43-9-7-24(8-10-43)40-31-29-16-26(17-34(35,36)37)49-32(29)42-33(39)41-31;1-21(43-11-13-44(14-12-43)49(46,47)38-4)19-45-26(18-37)15-28-22(2)24(5-6-30(28)45)20-42-9-7-25(8-10-42)41-31-29-16-27(17-33(34,35)36)48-32(29)40-23(3)39-31/h4,7,16-17,22,26,29H,5-6,8-15,18,20-21H2,1-3H3,(H,40,41,42);3,6,15-16,21,24,27H,4-5,7-14,17,19-20H2,1-2H3,(H3,39,40,41,42);5-6,15-16,21,25,38H,7-14,17,19-20H2,1-4H3,(H,39,40,41)/t22-;2*21-/m000/s1.

What are the key properties of 5-[[4-[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-(4-cyclopropylsulfonylpiperazin-1-yl)propyl]-4-methylindole-2-carbonitrile;4-[(2S)-1-[2-cyano-4-methyl-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]-N-methylpiperazine-1-sulfonamide;1-[(2S)-2-(4-cyclopropylsulfonylpiperazin-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?

5-[[4-[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-(4-cyclopropylsulfonylpiperazin-1-yl)propyl]-4-methylindole-2-carbonitrile;4-[(2S)-1-[2-cyano-4-methyl-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]-N-methylpiperazine-1-sulfonamide;1-[(2S)-2-(4-cyclopropylsulfonylpiperazin-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 2176.70 g/mol, XLogP of 15.69, 30 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-(4-cyclopropylsulfonylpiperazin-1-yl)propyl]-4-methylindole-2-carbonitrile;4-[(2S)-1-[2-cyano-4-methyl-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]-N-methylpiperazine-1-sulfonamide;1-[(2S)-2-(4-cyclopropylsulfonylpiperazin-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 157116043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).