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

C23H21F3N6OS — CID 86297634

About 6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile

6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile (PubChem CID 86297634) has the molecular formula C23H21F3N6OS and a molecular weight of 486.52 g/mol. Its IUPAC name is 6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile.

Molecular Properties

• Compound Name: 6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile
• PubChem CID: 86297634
• Molecular Formula: C23H21F3N6OS
• Molecular Weight: 486.52 g/mol
• Exact Mass: 486.14
• IUPAC Name: 6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile
• SMILES: N#Cc1cc2cc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)c(O)cc2[nH]1
• InChI: InChI=1S/C23H21F3N6OS/c24-23(25,26)9-17-7-18-21(28-12-29-22(18)34-17)31-15-1-3-32(4-2-15)11-14-5-13-6-16(10-27)30-19(13)8-20(14)33/h5-8,12,15,30,33H,1-4,9,11H2,(H,28,29,31)
• InChIKey: KVKVIQXKEMCKPS-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 100.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.52
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile?

The IUPAC name of 6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile (CID 86297634) is 6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile.

What is the SMILES notation for 6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile?

The canonical SMILES for 6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile is N#Cc1cc2cc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)c(O)cc2[nH]1.

What is the InChIKey of 6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile?

The InChIKey is KVKVIQXKEMCKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6OS/c24-23(25,26)9-17-7-18-21(28-12-29-22(18)34-17)31-15-1-3-32(4-2-15)11-14-5-13-6-16(10-27)30-19(13)8-20(14)33/h5-8,12,15,30,33H,1-4,9,11H2,(H,28,29,31).

What are the key properties of 6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile?

6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile has a molecular weight of 486.52 g/mol, XLogP of 4.93, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile is sourced from PubChem (CID 86297634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).