1-[2-(4-acetylpiperazin-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

C32H37F3N8O2S — CID 130376053

About 1-[2-(4-acetylpiperazin-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-acetylpiperazin-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 130376053) has the molecular formula C32H37F3N8O2S and a molecular weight of 654.76 g/mol. Its IUPAC name is 1-[2-(4-acetylpiperazin-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-acetylpiperazin-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: 130376053
• Molecular Formula: C32H37F3N8O2S
• Molecular Weight: 654.76 g/mol
• Exact Mass: 654.27
• IUPAC Name: 1-[2-(4-acetylpiperazin-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(C)=O)CC1
• InChI: InChI=1S/C32H37F3N8O2S/c1-21(44)42-10-7-40(8-11-42)9-12-43-25(18-36)14-22-13-23(29(45-2)16-28(22)43)19-41-5-3-24(4-6-41)39-30-27-15-26(17-32(33,34)35)46-31(27)38-20-37-30/h13-16,20,24H,3-12,17,19H2,1-2H3,(H,37,38,39)
• InChIKey: IVQPCXKNZBGXJH-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 102.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.76
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-acetylpiperazin-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-acetylpiperazin-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 130376053) is 1-[2-(4-acetylpiperazin-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-acetylpiperazin-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-acetylpiperazin-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(C)=O)CC1.

What is the InChIKey of 1-[2-(4-acetylpiperazin-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 IVQPCXKNZBGXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F3N8O2S/c1-21(44)42-10-7-40(8-11-42)9-12-43-25(18-36)14-22-13-23(29(45-2)16-28(22)43)19-41-5-3-24(4-6-41)39-30-27-15-26(17-32(33,34)35)46-31(27)38-20-37-30/h13-16,20,24H,3-12,17,19H2,1-2H3,(H,37,38,39).

What are the key properties of 1-[2-(4-acetylpiperazin-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-acetylpiperazin-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 654.76 g/mol, XLogP of 4.87, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-acetylpiperazin-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 130376053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).