4-methyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]-5-[[4-[[2-methyl-6-(2,2,2-trifluoro-1-hydroxyethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile

C33H41F3N8O3S2 — CID 138497356

About 4-methyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]-5-[[4-[[2-methyl-6-(2,2,2-trifluoro-1-hydroxyethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile

4-methyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]-5-[[4-[[2-methyl-6-(2,2,2-trifluoro-1-hydroxyethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (PubChem CID 138497356) has the molecular formula C33H41F3N8O3S2 and a molecular weight of 718.87 g/mol. Its IUPAC name is 4-methyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]-5-[[4-[[2-methyl-6-(2,2,2-trifluoro-1-hydroxyethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile.

Molecular Properties

• Compound Name: 4-methyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]-5-[[4-[[2-methyl-6-(2,2,2-trifluoro-1-hydroxyethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
• PubChem CID: 138497356
• Molecular Formula: C33H41F3N8O3S2
• Molecular Weight: 718.87 g/mol
• Exact Mass: 718.27
• IUPAC Name: 4-methyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]-5-[[4-[[2-methyl-6-(2,2,2-trifluoro-1-hydroxyethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
• SMILES: Cc1nc(NC2CCN(Cc3ccc4c(cc(C#N)n4C[C@H](C)N4CCN(S(C)(=O)=O)CC4)c3C)CC2)c2cc(C(O)C(F)(F)F)sc2n1
• InChI: InChI=1S/C33H41F3N8O3S2/c1-20(42-11-13-43(14-12-42)49(4,46)47)18-44-25(17-37)15-26-21(2)23(5-6-28(26)44)19-41-9-7-24(8-10-41)40-31-27-16-29(30(45)33(34,35)36)48-32(27)39-22(3)38-31/h5-6,15-16,20,24,30,45H,7-14,18-19H2,1-4H3,(H,38,39,40)/t20-,30?/m0/s1
• InChIKey: DGQMBVYOHKSLND-JGZNSJETSA-N
• XLogP: 4.77
• TPSA: 130.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.87
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]-5-[[4-[[2-methyl-6-(2,2,2-trifluoro-1-hydroxyethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?

The IUPAC name of 4-methyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]-5-[[4-[[2-methyl-6-(2,2,2-trifluoro-1-hydroxyethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (CID 138497356) is 4-methyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]-5-[[4-[[2-methyl-6-(2,2,2-trifluoro-1-hydroxyethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile.

What is the SMILES notation for 4-methyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]-5-[[4-[[2-methyl-6-(2,2,2-trifluoro-1-hydroxyethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?

The canonical SMILES for 4-methyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]-5-[[4-[[2-methyl-6-(2,2,2-trifluoro-1-hydroxyethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile is Cc1nc(NC2CCN(Cc3ccc4c(cc(C#N)n4C[C@H](C)N4CCN(S(C)(=O)=O)CC4)c3C)CC2)c2cc(C(O)C(F)(F)F)sc2n1.

What is the InChIKey of 4-methyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]-5-[[4-[[2-methyl-6-(2,2,2-trifluoro-1-hydroxyethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?

The InChIKey is DGQMBVYOHKSLND-JGZNSJETSA-N. The full InChI is InChI=1S/C33H41F3N8O3S2/c1-20(42-11-13-43(14-12-42)49(4,46)47)18-44-25(17-37)15-26-21(2)23(5-6-28(26)44)19-41-9-7-24(8-10-41)40-31-27-16-29(30(45)33(34,35)36)48-32(27)39-22(3)38-31/h5-6,15-16,20,24,30,45H,7-14,18-19H2,1-4H3,(H,38,39,40)/t20-,30?/m0/s1.

What are the key properties of 4-methyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]-5-[[4-[[2-methyl-6-(2,2,2-trifluoro-1-hydroxyethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?

4-methyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]-5-[[4-[[2-methyl-6-(2,2,2-trifluoro-1-hydroxyethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile has a molecular weight of 718.87 g/mol, XLogP of 4.77, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]-5-[[4-[[2-methyl-6-(2,2,2-trifluoro-1-hydroxyethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile is sourced from PubChem (CID 138497356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).