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

C33H41F3N8O2S2 — CID 130440329

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

4-methyl-1-[2-(3-methyl-4-methylsulfonylpiperazin-1-yl)propyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (PubChem CID 130440329) has the molecular formula C33H41F3N8O2S2 and a molecular weight of 702.87 g/mol. Its IUPAC name is 4-methyl-1-[2-(3-methyl-4-methylsulfonylpiperazin-1-yl)propyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile.

Molecular Properties

• Compound Name: 4-methyl-1-[2-(3-methyl-4-methylsulfonylpiperazin-1-yl)propyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
• PubChem CID: 130440329
• Molecular Formula: C33H41F3N8O2S2
• Molecular Weight: 702.87 g/mol
• Exact Mass: 702.27
• IUPAC Name: 4-methyl-1-[2-(3-methyl-4-methylsulfonylpiperazin-1-yl)propyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
• SMILES: Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC(C)N1CCN(S(C)(=O)=O)C(C)C1
• InChI: InChI=1S/C33H41F3N8O2S2/c1-21(42-11-12-44(22(2)17-42)48(4,45)46)18-43-26(16-37)13-28-23(3)24(5-6-30(28)43)19-41-9-7-25(8-10-41)40-31-29-14-27(15-33(34,35)36)47-32(29)39-20-38-31/h5-6,13-14,20-22,25H,7-12,15,17-19H2,1-4H3,(H,38,39,40)
• InChIKey: ALHBIZMBSWCYEV-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 110.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.87
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 4-methyl-1-[2-(3-methyl-4-methylsulfonylpiperazin-1-yl)propyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (CID 130440329) is 4-methyl-1-[2-(3-methyl-4-methylsulfonylpiperazin-1-yl)propyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile.

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

The canonical SMILES for 4-methyl-1-[2-(3-methyl-4-methylsulfonylpiperazin-1-yl)propyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile is Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC(C)N1CCN(S(C)(=O)=O)C(C)C1.

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

The InChIKey is ALHBIZMBSWCYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41F3N8O2S2/c1-21(42-11-12-44(22(2)17-42)48(4,45)46)18-43-26(16-37)13-28-23(3)24(5-6-30(28)43)19-41-9-7-25(8-10-41)40-31-29-14-27(15-33(34,35)36)47-32(29)39-20-38-31/h5-6,13-14,20-22,25H,7-12,15,17-19H2,1-4H3,(H,38,39,40).

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

4-methyl-1-[2-(3-methyl-4-methylsulfonylpiperazin-1-yl)propyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile has a molecular weight of 702.87 g/mol, XLogP of 5.36, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-1-[2-(3-methyl-4-methylsulfonylpiperazin-1-yl)propyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile is sourced from PubChem (CID 130440329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).