3-chloro-4-[[4-[[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]methyl]benzonitrile

C22H21ClF3N5S — CID 90453251

About 3-chloro-4-[[4-[[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]methyl]benzonitrile

3-chloro-4-[[4-[[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]methyl]benzonitrile (PubChem CID 90453251) has the molecular formula C22H21ClF3N5S and a molecular weight of 479.96 g/mol. Its IUPAC name is 3-chloro-4-[[4-[[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 3-chloro-4-[[4-[[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]methyl]benzonitrile
• PubChem CID: 90453251
• Molecular Formula: C22H21ClF3N5S
• Molecular Weight: 479.96 g/mol
• Exact Mass: 479.12
• IUPAC Name: 3-chloro-4-[[4-[[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]methyl]benzonitrile
• SMILES: N#Cc1ccc(CN2CCC(CNc3ncnc4sc(CC(F)(F)F)cc34)CC2)c(Cl)c1
• InChI: InChI=1S/C22H21ClF3N5S/c23-19-7-15(10-27)1-2-16(19)12-31-5-3-14(4-6-31)11-28-20-18-8-17(9-22(24,25)26)32-21(18)30-13-29-20/h1-2,7-8,13-14H,3-6,9,11-12H2,(H,28,29,30)
• InChIKey: LYFCKOMZUXCMKY-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 64.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.96
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[4-[[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]methyl]benzonitrile?

The IUPAC name of 3-chloro-4-[[4-[[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]methyl]benzonitrile (CID 90453251) is 3-chloro-4-[[4-[[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]methyl]benzonitrile.

What is the SMILES notation for 3-chloro-4-[[4-[[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]methyl]benzonitrile?

The canonical SMILES for 3-chloro-4-[[4-[[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCC(CNc3ncnc4sc(CC(F)(F)F)cc34)CC2)c(Cl)c1.

What is the InChIKey of 3-chloro-4-[[4-[[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]methyl]benzonitrile?

The InChIKey is LYFCKOMZUXCMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N5S/c23-19-7-15(10-27)1-2-16(19)12-31-5-3-14(4-6-31)11-28-20-18-8-17(9-22(24,25)26)32-21(18)30-13-29-20/h1-2,7-8,13-14H,3-6,9,11-12H2,(H,28,29,30).

What are the key properties of 3-chloro-4-[[4-[[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]methyl]benzonitrile?

3-chloro-4-[[4-[[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]methyl]benzonitrile has a molecular weight of 479.96 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-[[4-[[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 90453251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).