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

C22H19F3N6OS — CID 90453280

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

6-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1,3-benzoxazole-2-carbonitrile (PubChem CID 90453280) has the molecular formula C22H19F3N6OS and a molecular weight of 472.50 g/mol. Its IUPAC name is 6-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1,3-benzoxazole-2-carbonitrile.

Molecular Properties

• Compound Name: 6-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1,3-benzoxazole-2-carbonitrile
• PubChem CID: 90453280
• Molecular Formula: C22H19F3N6OS
• Molecular Weight: 472.50 g/mol
• Exact Mass: 472.13
• IUPAC Name: 6-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1,3-benzoxazole-2-carbonitrile
• SMILES: N#Cc1nc2ccc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)cc2o1
• InChI: InChI=1S/C22H19F3N6OS/c23-22(24,25)9-15-8-16-20(27-12-28-21(16)33-15)29-14-3-5-31(6-4-14)11-13-1-2-17-18(7-13)32-19(10-26)30-17/h1-2,7-8,12,14H,3-6,9,11H2,(H,27,28,29)
• InChIKey: UGPFKEXHTHJJNU-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 90.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.50
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 6-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1,3-benzoxazole-2-carbonitrile (CID 90453280) is 6-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1,3-benzoxazole-2-carbonitrile.

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

The canonical SMILES for 6-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1,3-benzoxazole-2-carbonitrile is N#Cc1nc2ccc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)cc2o1.

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

The InChIKey is UGPFKEXHTHJJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N6OS/c23-22(24,25)9-15-8-16-20(27-12-28-21(16)33-15)29-14-3-5-31(6-4-14)11-13-1-2-17-18(7-13)32-19(10-26)30-17/h1-2,7-8,12,14H,3-6,9,11H2,(H,27,28,29).

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

6-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1,3-benzoxazole-2-carbonitrile has a molecular weight of 472.50 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1,3-benzoxazole-2-carbonitrile is sourced from PubChem (CID 90453280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).