5-[[2-[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile;5-[[2-[2-[(4-methoxyphenyl)methylamino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile;5-[[2-[2-[(4-methoxyphenyl)methylamino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[(2S)-2-piperidin-1-ylpropyl]indole-2-carbonitrile

C118H141F9N26O6S5 — CID 157149984

About 5-[[2-[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile;5-[[2-[2-[(4-methoxyphenyl)methylamino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile;5-[[2-[2-[(4-methoxyphenyl)methylamino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[(2S)-2-piperidin-1-ylpropyl]indole-2-carbonitrile

5-[[2-[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile;5-[[2-[2-[(4-methoxyphenyl)methylamino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile;5-[[2-[2-[(4-methoxyphenyl)methylamino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[(2S)-2-piperidin-1-ylpropyl]indole-2-carbonitrile (PubChem CID 157149984) has the molecular formula C118H141F9N26O6S5 and a molecular weight of 2350.92 g/mol. Its IUPAC name is 5-[[2-[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile;5-[[2-[2-[(4-methoxyphenyl)methylamino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile;5-[[2-[2-[(4-methoxyphenyl)methylamino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[(2S)-2-piperidin-1-ylpropyl]indole-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[[2-[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile;5-[[2-[2-[(4-methoxyphenyl)methylamino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile;5-[[2-[2-[(4-methoxyphenyl)methylamino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[(2S)-2-piperidin-1-ylpropyl]indole-2-carbonitrile
• PubChem CID: 157149984
• Molecular Formula: C118H141F9N26O6S5
• Molecular Weight: 2350.92 g/mol
• Exact Mass: 2349.00
• IUPAC Name: 5-[[2-[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile;5-[[2-[2-[(4-methoxyphenyl)methylamino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile;5-[[2-[2-[(4-methoxyphenyl)methylamino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[(2S)-2-piperidin-1-ylpropyl]indole-2-carbonitrile
• SMILES: COc1ccc(CNc2nc(N3CCC4(CCN(Cc5ccc6c(cc(C#N)n6C[C@H](C)N6CCCCC6)c5C)C4)C3)c3cc(CC(F)(F)F)sc3n2)cc1.COc1ccc(CNc2nc(N3CCC4(CCN(Cc5ccc6c(cc(C#N)n6C[C@H](C)N6CCN(S(C)(=O)=O)CC6)c5C)C4)C3)c3cc(CC(F)(F)F)sc3n2)cc1.Cc1c(CN2CCC3(CCN(c4nc(N)nc5sc(CC(F)(F)F)cc45)C3)C2)ccc2c1cc(C#N)n2C[C@H](C)N1CCN(S(C)(=O)=O)CC1
• InChI: InChI=1S/C42H50F3N9O3S2.C42H49F3N8OS.C34H42F3N9O2S2/c1-28(51-15-17-53(18-16-51)59(4,55)56)24-54-32(22-46)19-35-29(2)31(7-10-37(35)54)25-50-13-11-41(26-50)12-14-52(27-41)38-36-20-34(21-42(43,44)45)58-39(36)49-40(48-38)47-23-30-5-8-33(57-3)9-6-30;1-28(51-15-5-4-6-16-51)24-53-32(22-46)19-35-29(2)31(9-12-37(35)53)25-50-17-13-41(26-50)14-18-52(27-41)38-36-20-34(21-42(43,44)45)55-39(36)49-40(48-38)47-23-30-7-10-33(54-3)11-8-30;1-22(43-10-12-45(13-11-43)50(3,47)48)18-46-25(17-38)14-27-23(2)24(4-5-29(27)46)19-42-8-6-33(20-42)7-9-44(21-33)30-28-15-26(16-34(35,36)37)49-31(28)41-32(39)40-30/h5-10,19-20,28H,11-18,21,23-27H2,1-4H3,(H,47,48,49);7-12,19-20,28H,4-6,13-18,21,23-27H2,1-3H3,(H,47,48,49);4-5,14-15,22H,6-13,16,18-21H2,1-3H3,(H2,39,40,41)/t2*28-,41?;22-,33?/m000/s1
• InChIKey: ALDJCKXUBFGSJN-QVEBAUHOSA-N
• XLogP: 19.73
• TPSA: 335.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 33
• Rotatable Bonds: 31
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2350.92
LogP ≤ 5	19.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	33

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile;5-[[2-[2-[(4-methoxyphenyl)methylamino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile;5-[[2-[2-[(4-methoxyphenyl)methylamino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[(2S)-2-piperidin-1-ylpropyl]indole-2-carbonitrile?

The IUPAC name of 5-[[2-[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile;5-[[2-[2-[(4-methoxyphenyl)methylamino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile;5-[[2-[2-[(4-methoxyphenyl)methylamino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[(2S)-2-piperidin-1-ylpropyl]indole-2-carbonitrile (CID 157149984) is 5-[[2-[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile;5-[[2-[2-[(4-methoxyphenyl)methylamino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile;5-[[2-[2-[(4-methoxyphenyl)methylamino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[(2S)-2-piperidin-1-ylpropyl]indole-2-carbonitrile.

What is the SMILES notation for 5-[[2-[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile;5-[[2-[2-[(4-methoxyphenyl)methylamino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile;5-[[2-[2-[(4-methoxyphenyl)methylamino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[(2S)-2-piperidin-1-ylpropyl]indole-2-carbonitrile?

The canonical SMILES for 5-[[2-[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile;5-[[2-[2-[(4-methoxyphenyl)methylamino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile;5-[[2-[2-[(4-methoxyphenyl)methylamino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[(2S)-2-piperidin-1-ylpropyl]indole-2-carbonitrile is COc1ccc(CNc2nc(N3CCC4(CCN(Cc5ccc6c(cc(C#N)n6C[C@H](C)N6CCCCC6)c5C)C4)C3)c3cc(CC(F)(F)F)sc3n2)cc1.COc1ccc(CNc2nc(N3CCC4(CCN(Cc5ccc6c(cc(C#N)n6C[C@H](C)N6CCN(S(C)(=O)=O)CC6)c5C)C4)C3)c3cc(CC(F)(F)F)sc3n2)cc1.Cc1c(CN2CCC3(CCN(c4nc(N)nc5sc(CC(F)(F)F)cc45)C3)C2)ccc2c1cc(C#N)n2C[C@H](C)N1CCN(S(C)(=O)=O)CC1.

What is the InChIKey of 5-[[2-[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile;5-[[2-[2-[(4-methoxyphenyl)methylamino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile;5-[[2-[2-[(4-methoxyphenyl)methylamino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[(2S)-2-piperidin-1-ylpropyl]indole-2-carbonitrile?

The InChIKey is ALDJCKXUBFGSJN-QVEBAUHOSA-N. The full InChI is InChI=1S/C42H50F3N9O3S2.C42H49F3N8OS.C34H42F3N9O2S2/c1-28(51-15-17-53(18-16-51)59(4,55)56)24-54-32(22-46)19-35-29(2)31(7-10-37(35)54)25-50-13-11-41(26-50)12-14-52(27-41)38-36-20-34(21-42(43,44)45)58-39(36)49-40(48-38)47-23-30-5-8-33(57-3)9-6-30;1-28(51-15-5-4-6-16-51)24-53-32(22-46)19-35-29(2)31(9-12-37(35)53)25-50-17-13-41(26-50)14-18-52(27-41)38-36-20-34(21-42(43,44)45)55-39(36)49-40(48-38)47-23-30-7-10-33(54-3)11-8-30;1-22(43-10-12-45(13-11-43)50(3,47)48)18-46-25(17-38)14-27-23(2)24(4-5-29(27)46)19-42-8-6-33(20-42)7-9-44(21-33)30-28-15-26(16-34(35,36)37)49-31(28)41-32(39)40-30/h5-10,19-20,28H,11-18,21,23-27H2,1-4H3,(H,47,48,49);7-12,19-20,28H,4-6,13-18,21,23-27H2,1-3H3,(H,47,48,49);4-5,14-15,22H,6-13,16,18-21H2,1-3H3,(H2,39,40,41)/t2*28-,41?;22-,33?/m000/s1.

What are the key properties of 5-[[2-[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile;5-[[2-[2-[(4-methoxyphenyl)methylamino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile;5-[[2-[2-[(4-methoxyphenyl)methylamino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[(2S)-2-piperidin-1-ylpropyl]indole-2-carbonitrile?

5-[[2-[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile;5-[[2-[2-[(4-methoxyphenyl)methylamino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile;5-[[2-[2-[(4-methoxyphenyl)methylamino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[(2S)-2-piperidin-1-ylpropyl]indole-2-carbonitrile has a molecular weight of 2350.92 g/mol, XLogP of 19.73, 31 rotatable bonds, 3 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile;5-[[2-[2-[(4-methoxyphenyl)methylamino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile;5-[[2-[2-[(4-methoxyphenyl)methylamino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[(2S)-2-piperidin-1-ylpropyl]indole-2-carbonitrile is sourced from PubChem (CID 157149984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).