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

C31H35F3N8O2S — CID 130376051

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

1-[2-(4-formylpiperazin-1-yl)ethyl]-6-methoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (PubChem CID 130376051) has the molecular formula C31H35F3N8O2S and a molecular weight of 640.74 g/mol. Its IUPAC name is 1-[2-(4-formylpiperazin-1-yl)ethyl]-6-methoxy-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-(4-formylpiperazin-1-yl)ethyl]-6-methoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
• PubChem CID: 130376051
• Molecular Formula: C31H35F3N8O2S
• Molecular Weight: 640.74 g/mol
• Exact Mass: 640.26
• IUPAC Name: 1-[2-(4-formylpiperazin-1-yl)ethyl]-6-methoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
• SMILES: COc1cc2c(cc1CN1CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC1)cc(C#N)n2CCN1CCN(C=O)CC1
• InChI: InChI=1S/C31H35F3N8O2S/c1-44-28-15-27-21(13-24(17-35)42(27)11-10-39-6-8-41(20-43)9-7-39)12-22(28)18-40-4-2-23(3-5-40)38-29-26-14-25(16-31(32,33)34)45-30(26)37-19-36-29/h12-15,19-20,23H,2-11,16,18H2,1H3,(H,36,37,38)
• InChIKey: PHCMYHAXKQBFIF-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 102.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.74
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-formylpiperazin-1-yl)ethyl]-6-methoxy-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-(4-formylpiperazin-1-yl)ethyl]-6-methoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (CID 130376051) is 1-[2-(4-formylpiperazin-1-yl)ethyl]-6-methoxy-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-(4-formylpiperazin-1-yl)ethyl]-6-methoxy-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-(4-formylpiperazin-1-yl)ethyl]-6-methoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile is COc1cc2c(cc1CN1CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC1)cc(C#N)n2CCN1CCN(C=O)CC1.

What is the InChIKey of 1-[2-(4-formylpiperazin-1-yl)ethyl]-6-methoxy-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 PHCMYHAXKQBFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N8O2S/c1-44-28-15-27-21(13-24(17-35)42(27)11-10-39-6-8-41(20-43)9-7-39)12-22(28)18-40-4-2-23(3-5-40)38-29-26-14-25(16-31(32,33)34)45-30(26)37-19-36-29/h12-15,19-20,23H,2-11,16,18H2,1H3,(H,36,37,38).

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

1-[2-(4-formylpiperazin-1-yl)ethyl]-6-methoxy-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 640.74 g/mol, XLogP of 4.48, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-formylpiperazin-1-yl)ethyl]-6-methoxy-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 130376051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).