5-[[4-[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-[(3R,5R)-3,5-dimethyl-4-methylsulfonylpiperazin-1-yl]propyl]-4-methylindole-2-carbonitrile

C34H44F3N9O2S2 — CID 130440643

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-[(3R,5R)-3,5-dimethyl-4-methylsulfonylpiperazin-1-yl]propyl]-4-methylindole-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-[(3R,5R)-3,5-dimethyl-4-methylsulfonylpiperazin-1-yl]propyl]-4-methylindole-2-carbonitrile (PubChem CID 130440643) has the molecular formula C34H44F3N9O2S2 and a molecular weight of 731.92 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-[(3R,5R)-3,5-dimethyl-4-methylsulfonylpiperazin-1-yl]propyl]-4-methylindole-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-[(3R,5R)-3,5-dimethyl-4-methylsulfonylpiperazin-1-yl]propyl]-4-methylindole-2-carbonitrile
• PubChem CID: 130440643
• Molecular Formula: C34H44F3N9O2S2
• Molecular Weight: 731.92 g/mol
• Exact Mass: 731.30
• 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-[(3R,5R)-3,5-dimethyl-4-methylsulfonylpiperazin-1-yl]propyl]-4-methylindole-2-carbonitrile
• SMILES: Cc1c(CN2CCC(Nc3nc(N)nc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2C[C@H](C)N1C[C@@H](C)N(S(C)(=O)=O)[C@H](C)C1
• InChI: InChI=1S/C34H44F3N9O2S2/c1-20(44-16-21(2)46(22(3)17-44)50(5,47)48)18-45-26(15-38)12-28-23(4)24(6-7-30(28)45)19-43-10-8-25(9-11-43)40-31-29-13-27(14-34(35,36)37)49-32(29)42-33(39)41-31/h6-7,12-13,20-22,25H,8-11,14,16-19H2,1-5H3,(H3,39,40,41,42)/t20-,21+,22+/m0/s1
• InChIKey: QPEICRCLVAVNAG-BHDDXSALSA-N
• XLogP: 5.33
• TPSA: 136.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	731.92
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-[(3R,5R)-3,5-dimethyl-4-methylsulfonylpiperazin-1-yl]propyl]-4-methylindole-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-[(3R,5R)-3,5-dimethyl-4-methylsulfonylpiperazin-1-yl]propyl]-4-methylindole-2-carbonitrile (CID 130440643) 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-[(3R,5R)-3,5-dimethyl-4-methylsulfonylpiperazin-1-yl]propyl]-4-methylindole-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-[(3R,5R)-3,5-dimethyl-4-methylsulfonylpiperazin-1-yl]propyl]-4-methylindole-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-[(3R,5R)-3,5-dimethyl-4-methylsulfonylpiperazin-1-yl]propyl]-4-methylindole-2-carbonitrile is Cc1c(CN2CCC(Nc3nc(N)nc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2C[C@H](C)N1C[C@@H](C)N(S(C)(=O)=O)[C@H](C)C1.

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-[(3R,5R)-3,5-dimethyl-4-methylsulfonylpiperazin-1-yl]propyl]-4-methylindole-2-carbonitrile?

The InChIKey is QPEICRCLVAVNAG-BHDDXSALSA-N. The full InChI is InChI=1S/C34H44F3N9O2S2/c1-20(44-16-21(2)46(22(3)17-44)50(5,47)48)18-45-26(15-38)12-28-23(4)24(6-7-30(28)45)19-43-10-8-25(9-11-43)40-31-29-13-27(14-34(35,36)37)49-32(29)42-33(39)41-31/h6-7,12-13,20-22,25H,8-11,14,16-19H2,1-5H3,(H3,39,40,41,42)/t20-,21+,22+/m0/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-[(3R,5R)-3,5-dimethyl-4-methylsulfonylpiperazin-1-yl]propyl]-4-methylindole-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-[(3R,5R)-3,5-dimethyl-4-methylsulfonylpiperazin-1-yl]propyl]-4-methylindole-2-carbonitrile has a molecular weight of 731.92 g/mol, XLogP of 5.33, 9 rotatable bonds, 2 hydrogen bond donors, and 11 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-[(3R,5R)-3,5-dimethyl-4-methylsulfonylpiperazin-1-yl]propyl]-4-methylindole-2-carbonitrile is sourced from PubChem (CID 130440643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).