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

C30H34F3N7OS — CID 134605098

About 6-methoxy-1-(2-pyrrolidin-1-ylethyl)-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-pyrrolidin-1-ylethyl)-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (PubChem CID 134605098) has the molecular formula C30H34F3N7OS and a molecular weight of 597.71 g/mol. Its IUPAC name is 6-methoxy-1-(2-pyrrolidin-1-ylethyl)-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-pyrrolidin-1-ylethyl)-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
• PubChem CID: 134605098
• Molecular Formula: C30H34F3N7OS
• Molecular Weight: 597.71 g/mol
• Exact Mass: 597.25
• IUPAC Name: 6-methoxy-1-(2-pyrrolidin-1-ylethyl)-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)n2CCN1CCCC1
• InChI: InChI=1S/C30H34F3N7OS/c1-41-27-15-26-20(13-23(17-34)40(26)11-10-38-6-2-3-7-38)12-21(27)18-39-8-4-22(5-9-39)37-28-25-14-24(16-30(31,32)33)42-29(25)36-19-35-28/h12-15,19,22H,2-11,16,18H2,1H3,(H,35,36,37)
• InChIKey: HTJJQWNHVNIPRE-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 82.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.71
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-1-(2-pyrrolidin-1-ylethyl)-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-pyrrolidin-1-ylethyl)-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (CID 134605098) is 6-methoxy-1-(2-pyrrolidin-1-ylethyl)-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-pyrrolidin-1-ylethyl)-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-pyrrolidin-1-ylethyl)-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)n2CCN1CCCC1.

What is the InChIKey of 6-methoxy-1-(2-pyrrolidin-1-ylethyl)-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 HTJJQWNHVNIPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N7OS/c1-41-27-15-26-20(13-23(17-34)40(26)11-10-38-6-2-3-7-38)12-21(27)18-39-8-4-22(5-9-39)37-28-25-14-24(16-30(31,32)33)42-29(25)36-19-35-28/h12-15,19,22H,2-11,16,18H2,1H3,(H,35,36,37).

What are the key properties of 6-methoxy-1-(2-pyrrolidin-1-ylethyl)-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-pyrrolidin-1-ylethyl)-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 597.71 g/mol, XLogP of 5.80, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methoxy-1-(2-pyrrolidin-1-ylethyl)-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 134605098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).