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

C42H50F3N9O3S2 — CID 138497491

About 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-(4-methylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile (PubChem CID 138497491) has the molecular formula C42H50F3N9O3S2 and a molecular weight of 850.05 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 138497491
• Molecular Formula: C42H50F3N9O3S2
• Molecular Weight: 850.05 g/mol
• Exact Mass: 849.34
• IUPAC Name: 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
• SMILES: 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
• InChI: InChI=1S/C42H50F3N9O3S2/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/h5-10,19-20,28H,11-18,21,23-27H2,1-4H3,(H,47,48,49)/t28-,41?/m0/s1
• InChIKey: FOFUSJNYBKJVCJ-GPXQZTSVSA-N
• XLogP: 6.62
• TPSA: 122.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	850.05
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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 (CID 138497491) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is 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.

What is the InChIKey of 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?

The InChIKey is FOFUSJNYBKJVCJ-GPXQZTSVSA-N. The full InChI is InChI=1S/C42H50F3N9O3S2/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/h5-10,19-20,28H,11-18,21,23-27H2,1-4H3,(H,47,48,49)/t28-,41?/m0/s1.

What are the key properties of 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-(4-methylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile has a molecular weight of 850.05 g/mol, XLogP of 6.62, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 138497491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).