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

C32H36F3N7O2S — CID 130376084

About 1-[2-(1-formylpiperidin-4-yl)-2-hydroxyethyl]-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-(1-formylpiperidin-4-yl)-2-hydroxyethyl]-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 130376084) has the molecular formula C32H36F3N7O2S and a molecular weight of 639.75 g/mol. Its IUPAC name is 1-[2-(1-formylpiperidin-4-yl)-2-hydroxyethyl]-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-(1-formylpiperidin-4-yl)-2-hydroxyethyl]-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: 130376084
• Molecular Formula: C32H36F3N7O2S
• Molecular Weight: 639.75 g/mol
• Exact Mass: 639.26
• IUPAC Name: 1-[2-(1-formylpiperidin-4-yl)-2-hydroxyethyl]-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(O)C1CCN(C=O)CC1
• InChI: InChI=1S/C32H36F3N7O2S/c1-20-22(2-3-28-26(20)12-24(15-36)42(28)17-29(44)21-4-8-41(19-43)9-5-21)16-40-10-6-23(7-11-40)39-30-27-13-25(14-32(33,34)35)45-31(27)38-18-37-30/h2-3,12-13,18-19,21,23,29,44H,4-11,14,16-17H2,1H3,(H,37,38,39)
• InChIKey: PIZYEQPUUJBOEE-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 110.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.75
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-formylpiperidin-4-yl)-2-hydroxyethyl]-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-(1-formylpiperidin-4-yl)-2-hydroxyethyl]-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 130376084) is 1-[2-(1-formylpiperidin-4-yl)-2-hydroxyethyl]-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-(1-formylpiperidin-4-yl)-2-hydroxyethyl]-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-(1-formylpiperidin-4-yl)-2-hydroxyethyl]-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(O)C1CCN(C=O)CC1.

What is the InChIKey of 1-[2-(1-formylpiperidin-4-yl)-2-hydroxyethyl]-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 PIZYEQPUUJBOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F3N7O2S/c1-20-22(2-3-28-26(20)12-24(15-36)42(28)17-29(44)21-4-8-41(19-43)9-5-21)16-40-10-6-23(7-11-40)39-30-27-13-25(14-32(33,34)35)45-31(27)38-18-37-30/h2-3,12-13,18-19,21,23,29,44H,4-11,14,16-17H2,1H3,(H,37,38,39).

What are the key properties of 1-[2-(1-formylpiperidin-4-yl)-2-hydroxyethyl]-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-(1-formylpiperidin-4-yl)-2-hydroxyethyl]-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 639.75 g/mol, XLogP of 5.24, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(1-formylpiperidin-4-yl)-2-hydroxyethyl]-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 130376084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).