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

C33H35F3N8O2S — CID 130376042

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

6-methoxy-1-[2-(4-prop-2-ynoylpiperazin-1-yl)ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (PubChem CID 130376042) has the molecular formula C33H35F3N8O2S and a molecular weight of 664.76 g/mol. Its IUPAC name is 6-methoxy-1-[2-(4-prop-2-ynoylpiperazin-1-yl)ethyl]-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: 6-methoxy-1-[2-(4-prop-2-ynoylpiperazin-1-yl)ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
• PubChem CID: 130376042
• Molecular Formula: C33H35F3N8O2S
• Molecular Weight: 664.76 g/mol
• Exact Mass: 664.26
• IUPAC Name: 6-methoxy-1-[2-(4-prop-2-ynoylpiperazin-1-yl)ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
• SMILES: C#CC(=O)N1CCN(CCn2c(C#N)cc3cc(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)c(OC)cc32)CC1
• InChI: InChI=1S/C33H35F3N8O2S/c1-3-30(45)43-11-8-41(9-12-43)10-13-44-25(19-37)15-22-14-23(29(46-2)17-28(22)44)20-42-6-4-24(5-7-42)40-31-27-16-26(18-33(34,35)36)47-32(27)39-21-38-31/h1,14-17,21,24H,4-13,18,20H2,2H3,(H,38,39,40)
• InChIKey: LDUTUCWWFGIORX-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 102.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.76
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-1-[2-(4-prop-2-ynoylpiperazin-1-yl)ethyl]-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 6-methoxy-1-[2-(4-prop-2-ynoylpiperazin-1-yl)ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (CID 130376042) is 6-methoxy-1-[2-(4-prop-2-ynoylpiperazin-1-yl)ethyl]-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 6-methoxy-1-[2-(4-prop-2-ynoylpiperazin-1-yl)ethyl]-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 6-methoxy-1-[2-(4-prop-2-ynoylpiperazin-1-yl)ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile is C#CC(=O)N1CCN(CCn2c(C#N)cc3cc(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)c(OC)cc32)CC1.

What is the InChIKey of 6-methoxy-1-[2-(4-prop-2-ynoylpiperazin-1-yl)ethyl]-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 LDUTUCWWFGIORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F3N8O2S/c1-3-30(45)43-11-8-41(9-12-43)10-13-44-25(19-37)15-22-14-23(29(46-2)17-28(22)44)20-42-6-4-24(5-7-42)40-31-27-16-26(18-33(34,35)36)47-32(27)39-21-38-31/h1,14-17,21,24H,4-13,18,20H2,2H3,(H,38,39,40).

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

6-methoxy-1-[2-(4-prop-2-ynoylpiperazin-1-yl)ethyl]-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 664.76 g/mol, XLogP of 4.48, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methoxy-1-[2-(4-prop-2-ynoylpiperazin-1-yl)ethyl]-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 130376042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).