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

C34H38F3N7OS — CID 130375993

About 4-methyl-1-[2-(1-prop-2-enoylpiperidin-4-yl)ethyl]-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-(1-prop-2-enoylpiperidin-4-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 130375993) has the molecular formula C34H38F3N7OS and a molecular weight of 649.79 g/mol. Its IUPAC name is 4-methyl-1-[2-(1-prop-2-enoylpiperidin-4-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: 4-methyl-1-[2-(1-prop-2-enoylpiperidin-4-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: 130375993
• Molecular Formula: C34H38F3N7OS
• Molecular Weight: 649.79 g/mol
• Exact Mass: 649.28
• IUPAC Name: 4-methyl-1-[2-(1-prop-2-enoylpiperidin-4-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)N1CCC(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)CC1
• InChI: InChI=1S/C34H38F3N7OS/c1-3-31(45)43-13-6-23(7-14-43)8-15-44-26(19-38)16-28-22(2)24(4-5-30(28)44)20-42-11-9-25(10-12-42)41-32-29-17-27(18-34(35,36)37)46-33(29)40-21-39-32/h3-5,16-17,21,23,25H,1,6-15,18,20H2,2H3,(H,39,40,41)
• InChIKey: PNNOIQUWFJEIFA-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 90.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.79
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[2-(1-prop-2-enoylpiperidin-4-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 4-methyl-1-[2-(1-prop-2-enoylpiperidin-4-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 130375993) is 4-methyl-1-[2-(1-prop-2-enoylpiperidin-4-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 4-methyl-1-[2-(1-prop-2-enoylpiperidin-4-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 4-methyl-1-[2-(1-prop-2-enoylpiperidin-4-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)N1CCC(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)CC1.

What is the InChIKey of 4-methyl-1-[2-(1-prop-2-enoylpiperidin-4-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 PNNOIQUWFJEIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F3N7OS/c1-3-31(45)43-13-6-23(7-14-43)8-15-44-26(19-38)16-28-22(2)24(4-5-30(28)44)20-42-11-9-25(10-12-42)41-32-29-17-27(18-34(35,36)37)46-33(29)40-21-39-32/h3-5,16-17,21,23,25H,1,6-15,18,20H2,2H3,(H,39,40,41).

What are the key properties of 4-methyl-1-[2-(1-prop-2-enoylpiperidin-4-yl)ethyl]-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-(1-prop-2-enoylpiperidin-4-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 649.79 g/mol, XLogP of 6.82, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-1-[2-(1-prop-2-enoylpiperidin-4-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 130375993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).