2-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)-(2-methylpropyl)amino]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone

C26H32F3N5O2S2 — CID 160657999

About 2-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)-(2-methylpropyl)amino]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone

2-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)-(2-methylpropyl)amino]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 160657999) has the molecular formula C26H32F3N5O2S2 and a molecular weight of 567.70 g/mol. Its IUPAC name is 2-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)-(2-methylpropyl)amino]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)-(2-methylpropyl)amino]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
• PubChem CID: 160657999
• Molecular Formula: C26H32F3N5O2S2
• Molecular Weight: 567.70 g/mol
• Exact Mass: 567.19
• IUPAC Name: 2-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)-(2-methylpropyl)amino]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
• SMILES: C=S(C)(=O)N(CC(C)C)c1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1
• InChI: InChI=1S/C26H32F3N5O2S2/c1-18(2)16-34(38(3,4)36)20-7-5-19(6-8-20)13-23(35)32-9-11-33(12-10-32)24-22-14-21(15-26(27,28)29)37-25(22)31-17-30-24/h5-8,14,17-18H,3,9-13,15-16H2,1-2,4H3
• InChIKey: QTUYWXJUWRYPDE-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 69.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.70
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)-(2-methylpropyl)amino]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?

The IUPAC name of 2-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)-(2-methylpropyl)amino]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 160657999) is 2-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)-(2-methylpropyl)amino]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone.

What is the SMILES notation for 2-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)-(2-methylpropyl)amino]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?

The canonical SMILES for 2-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)-(2-methylpropyl)amino]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone is C=S(C)(=O)N(CC(C)C)c1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1.

What is the InChIKey of 2-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)-(2-methylpropyl)amino]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?

The InChIKey is QTUYWXJUWRYPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N5O2S2/c1-18(2)16-34(38(3,4)36)20-7-5-19(6-8-20)13-23(35)32-9-11-33(12-10-32)24-22-14-21(15-26(27,28)29)37-25(22)31-17-30-24/h5-8,14,17-18H,3,9-13,15-16H2,1-2,4H3.

What are the key properties of 2-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)-(2-methylpropyl)amino]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?

2-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)-(2-methylpropyl)amino]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 567.70 g/mol, XLogP of 4.41, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)-(2-methylpropyl)amino]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 160657999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).