1-[2-(1-acetylpiperidin-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

C33H38F3N7O2S — CID 130376078

About 1-[2-(1-acetylpiperidin-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-acetylpiperidin-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 130376078) has the molecular formula C33H38F3N7O2S and a molecular weight of 653.78 g/mol. Its IUPAC name is 1-[2-(1-acetylpiperidin-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-acetylpiperidin-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: 130376078
• Molecular Formula: C33H38F3N7O2S
• Molecular Weight: 653.78 g/mol
• Exact Mass: 653.28
• IUPAC Name: 1-[2-(1-acetylpiperidin-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: CC(=O)N1CCC(C(O)Cn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)CC1
• InChI: InChI=1S/C33H38F3N7O2S/c1-20-23(3-4-29-27(20)13-25(16-37)43(29)18-30(45)22-5-11-42(12-6-22)21(2)44)17-41-9-7-24(8-10-41)40-31-28-14-26(15-33(34,35)36)46-32(28)39-19-38-31/h3-4,13-14,19,22,24,30,45H,5-12,15,17-18H2,1-2H3,(H,38,39,40)
• InChIKey: ROEOGBIABDUUMF-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 110.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.78
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-acetylpiperidin-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-acetylpiperidin-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 130376078) is 1-[2-(1-acetylpiperidin-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-acetylpiperidin-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-acetylpiperidin-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 CC(=O)N1CCC(C(O)Cn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)CC1.

What is the InChIKey of 1-[2-(1-acetylpiperidin-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 ROEOGBIABDUUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F3N7O2S/c1-20-23(3-4-29-27(20)13-25(16-37)43(29)18-30(45)22-5-11-42(12-6-22)21(2)44)17-41-9-7-24(8-10-41)40-31-28-14-26(15-33(34,35)36)46-32(28)39-19-38-31/h3-4,13-14,19,22,24,30,45H,5-12,15,17-18H2,1-2H3,(H,38,39,40).

What are the key properties of 1-[2-(1-acetylpiperidin-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-acetylpiperidin-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 653.78 g/mol, XLogP of 5.63, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(1-acetylpiperidin-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 130376078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).