5-[[4-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[(2S)-2-(4-methylsulfonylpiperidin-1-yl)butyl]indole-2-carbonitrile

C35H44F3N7O3S2 — CID 138497538

About 5-[[4-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[(2S)-2-(4-methylsulfonylpiperidin-1-yl)butyl]indole-2-carbonitrile

5-[[4-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[(2S)-2-(4-methylsulfonylpiperidin-1-yl)butyl]indole-2-carbonitrile (PubChem CID 138497538) has the molecular formula C35H44F3N7O3S2 and a molecular weight of 731.91 g/mol. Its IUPAC name is 5-[[4-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[(2S)-2-(4-methylsulfonylpiperidin-1-yl)butyl]indole-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[[4-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[(2S)-2-(4-methylsulfonylpiperidin-1-yl)butyl]indole-2-carbonitrile
• PubChem CID: 138497538
• Molecular Formula: C35H44F3N7O3S2
• Molecular Weight: 731.91 g/mol
• Exact Mass: 731.29
• IUPAC Name: 5-[[4-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[(2S)-2-(4-methylsulfonylpiperidin-1-yl)butyl]indole-2-carbonitrile
• SMILES: CC[C@@H](Cn1c(C#N)cc2c(C)c(CN3CCC(Nc4nc(OC)nc5sc(CC(F)(F)F)cc45)CC3)ccc21)N1CCC(S(C)(=O)=O)CC1
• InChI: InChI=1S/C35H44F3N7O3S2/c1-5-25(44-14-10-28(11-15-44)50(4,46)47)21-45-26(19-39)16-29-22(2)23(6-7-31(29)45)20-43-12-8-24(9-13-43)40-32-30-17-27(18-35(36,37)38)49-33(30)42-34(41-32)48-3/h6-7,16-17,24-25,28H,5,8-15,18,20-21H2,1-4H3,(H,40,41,42)/t25-/m0/s1
• InChIKey: UXROJDAURWWVMZ-VWLOTQADSA-N
• XLogP: 6.30
• TPSA: 116.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	731.91
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[(2S)-2-(4-methylsulfonylpiperidin-1-yl)butyl]indole-2-carbonitrile?

The IUPAC name of 5-[[4-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[(2S)-2-(4-methylsulfonylpiperidin-1-yl)butyl]indole-2-carbonitrile (CID 138497538) is 5-[[4-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[(2S)-2-(4-methylsulfonylpiperidin-1-yl)butyl]indole-2-carbonitrile.

What is the SMILES notation for 5-[[4-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[(2S)-2-(4-methylsulfonylpiperidin-1-yl)butyl]indole-2-carbonitrile?

The canonical SMILES for 5-[[4-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[(2S)-2-(4-methylsulfonylpiperidin-1-yl)butyl]indole-2-carbonitrile is CC[C@@H](Cn1c(C#N)cc2c(C)c(CN3CCC(Nc4nc(OC)nc5sc(CC(F)(F)F)cc45)CC3)ccc21)N1CCC(S(C)(=O)=O)CC1.

What is the InChIKey of 5-[[4-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[(2S)-2-(4-methylsulfonylpiperidin-1-yl)butyl]indole-2-carbonitrile?

The InChIKey is UXROJDAURWWVMZ-VWLOTQADSA-N. The full InChI is InChI=1S/C35H44F3N7O3S2/c1-5-25(44-14-10-28(11-15-44)50(4,46)47)21-45-26(19-39)16-29-22(2)23(6-7-31(29)45)20-43-12-8-24(9-13-43)40-32-30-17-27(18-35(36,37)38)49-33(30)42-34(41-32)48-3/h6-7,16-17,24-25,28H,5,8-15,18,20-21H2,1-4H3,(H,40,41,42)/t25-/m0/s1.

What are the key properties of 5-[[4-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[(2S)-2-(4-methylsulfonylpiperidin-1-yl)butyl]indole-2-carbonitrile?

5-[[4-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[(2S)-2-(4-methylsulfonylpiperidin-1-yl)butyl]indole-2-carbonitrile has a molecular weight of 731.91 g/mol, XLogP of 6.30, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[(2S)-2-(4-methylsulfonylpiperidin-1-yl)butyl]indole-2-carbonitrile is sourced from PubChem (CID 138497538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).