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

C32H39F3N8OS — CID 130440684

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

1-[2-[3-(hydroxymethyl)piperazin-1-yl]propyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (PubChem CID 130440684) has the molecular formula C32H39F3N8OS and a molecular weight of 640.78 g/mol. Its IUPAC name is 1-[2-[3-(hydroxymethyl)piperazin-1-yl]propyl]-4-methyl-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: 1-[2-[3-(hydroxymethyl)piperazin-1-yl]propyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
• PubChem CID: 130440684
• Molecular Formula: C32H39F3N8OS
• Molecular Weight: 640.78 g/mol
• Exact Mass: 640.29
• IUPAC Name: 1-[2-[3-(hydroxymethyl)piperazin-1-yl]propyl]-4-methyl-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)N1CCNC(CO)C1
• InChI: InChI=1S/C32H39F3N8OS/c1-20(42-10-7-37-24(17-42)18-44)15-43-25(14-36)11-27-21(2)22(3-4-29(27)43)16-41-8-5-23(6-9-41)40-30-28-12-26(13-32(33,34)35)45-31(28)39-19-38-30/h3-4,11-12,19-20,23-24,37,44H,5-10,13,15-18H2,1-2H3,(H,38,39,40)
• InChIKey: RJTZIJVFUPZUPU-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 105.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.78
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(hydroxymethyl)piperazin-1-yl]propyl]-4-methyl-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 1-[2-[3-(hydroxymethyl)piperazin-1-yl]propyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (CID 130440684) is 1-[2-[3-(hydroxymethyl)piperazin-1-yl]propyl]-4-methyl-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 1-[2-[3-(hydroxymethyl)piperazin-1-yl]propyl]-4-methyl-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 1-[2-[3-(hydroxymethyl)piperazin-1-yl]propyl]-4-methyl-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)N1CCNC(CO)C1.

What is the InChIKey of 1-[2-[3-(hydroxymethyl)piperazin-1-yl]propyl]-4-methyl-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 RJTZIJVFUPZUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F3N8OS/c1-20(42-10-7-37-24(17-42)18-44)15-43-25(14-36)11-27-21(2)22(3-4-29(27)43)16-41-8-5-23(6-9-41)40-30-28-12-26(13-32(33,34)35)45-31(28)39-19-38-30/h3-4,11-12,19-20,23-24,37,44H,5-10,13,15-18H2,1-2H3,(H,38,39,40).

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

1-[2-[3-(hydroxymethyl)piperazin-1-yl]propyl]-4-methyl-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 640.78 g/mol, XLogP of 4.66, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-(hydroxymethyl)piperazin-1-yl]propyl]-4-methyl-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 130440684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).