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

C33H34F3N7OS — CID 118950539

About 1-[2-(4-aminophenyl)-2-hydroxypropyl]-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-(4-aminophenyl)-2-hydroxypropyl]-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 118950539) has the molecular formula C33H34F3N7OS and a molecular weight of 633.74 g/mol. Its IUPAC name is 1-[2-(4-aminophenyl)-2-hydroxypropyl]-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-(4-aminophenyl)-2-hydroxypropyl]-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: 118950539
• Molecular Formula: C33H34F3N7OS
• Molecular Weight: 633.74 g/mol
• Exact Mass: 633.25
• IUPAC Name: 1-[2-(4-aminophenyl)-2-hydroxypropyl]-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: Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC(C)(O)c1ccc(N)cc1
• InChI: InChI=1S/C33H34F3N7OS/c1-20-21(3-8-29-27(20)13-25(16-37)43(29)18-32(2,44)22-4-6-23(38)7-5-22)17-42-11-9-24(10-12-42)41-30-28-14-26(15-33(34,35)36)45-31(28)40-19-39-30/h3-8,13-14,19,24,44H,9-12,15,17-18,38H2,1-2H3,(H,39,40,41)
• InChIKey: APHXPPBVANMBKQ-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 116.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.74
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-aminophenyl)-2-hydroxypropyl]-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-(4-aminophenyl)-2-hydroxypropyl]-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 118950539) is 1-[2-(4-aminophenyl)-2-hydroxypropyl]-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-(4-aminophenyl)-2-hydroxypropyl]-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-(4-aminophenyl)-2-hydroxypropyl]-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 Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC(C)(O)c1ccc(N)cc1.

What is the InChIKey of 1-[2-(4-aminophenyl)-2-hydroxypropyl]-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 APHXPPBVANMBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3N7OS/c1-20-21(3-8-29-27(20)13-25(16-37)43(29)18-32(2,44)22-4-6-23(38)7-5-22)17-42-11-9-24(10-12-42)41-30-28-14-26(15-33(34,35)36)45-31(28)40-19-39-30/h3-8,13-14,19,24,44H,9-12,15,17-18,38H2,1-2H3,(H,39,40,41).

What are the key properties of 1-[2-(4-aminophenyl)-2-hydroxypropyl]-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-(4-aminophenyl)-2-hydroxypropyl]-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 633.74 g/mol, XLogP of 6.50, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-aminophenyl)-2-hydroxypropyl]-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 118950539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).