2-[methyl-(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-N-(2,3,4-trifluorophenyl)acetamide

C21H15F3N4OS — CID 2498553

IUPAC2-[methyl-(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-N-(2,3,4-trifluorophenyl)acetamide
SMILESCN(CC(=O)Nc1ccc(F)c(F)c1F)c1ncnc2sc(-c3ccccc3)cc12
InChIInChI=1S/C21H15F3N4OS/c1-28(10-17(29)27-15-8-7-14(22)18(23)19(15)24)20-13-9-16(12-5-3-2-4-6-12)30-21(13)26-11-25-20/h2-9,11H,10H2,1H3,(H,27,29)
InChIKeyXFXFYNLMINTBDX-UHFFFAOYSA-N
MW428.44 g/mol
LogP4.85
Rot. Bonds5

About 2-[methyl-(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-N-(2,3,4-trifluorophenyl)acetamide

2-[methyl-(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-N-(2,3,4-trifluorophenyl)acetamide (PubChem CID 2498553) has the molecular formula C21H15F3N4OS and a molecular weight of 428.44 g/mol. Its IUPAC name is 2-[methyl-(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-N-(2,3,4-trifluorophenyl)acetamide.

Molecular Properties

Compound Name2-[methyl-(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-N-(2,3,4-trifluorophenyl)acetamide
PubChem CID2498553
Molecular FormulaC21H15F3N4OS
Molecular Weight428.44 g/mol
Exact Mass428.09
IUPAC Name2-[methyl-(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-N-(2,3,4-trifluorophenyl)acetamide
SMILESCN(CC(=O)Nc1ccc(F)c(F)c1F)c1ncnc2sc(-c3ccccc3)cc12
InChIInChI=1S/C21H15F3N4OS/c1-28(10-17(29)27-15-8-7-14(22)18(23)19(15)24)20-13-9-16(12-5-3-2-4-6-12)30-21(13)26-11-25-20/h2-9,11H,10H2,1H3,(H,27,29)
InChIKeyXFXFYNLMINTBDX-UHFFFAOYSA-N
XLogP4.85
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2-[methyl-(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-N-(2,3,4-trifluorophenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-N-(2,3,4-trifluorophenyl)acetamide?
The IUPAC name of 2-[methyl-(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-N-(2,3,4-trifluorophenyl)acetamide (CID 2498553) is 2-[methyl-(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-N-(2,3,4-trifluorophenyl)acetamide.
What is the SMILES notation for 2-[methyl-(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-N-(2,3,4-trifluorophenyl)acetamide?
The canonical SMILES for 2-[methyl-(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-N-(2,3,4-trifluorophenyl)acetamide is CN(CC(=O)Nc1ccc(F)c(F)c1F)c1ncnc2sc(-c3ccccc3)cc12.
What is the InChIKey of 2-[methyl-(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-N-(2,3,4-trifluorophenyl)acetamide?
The InChIKey is XFXFYNLMINTBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4OS/c1-28(10-17(29)27-15-8-7-14(22)18(23)19(15)24)20-13-9-16(12-5-3-2-4-6-12)30-21(13)26-11-25-20/h2-9,11H,10H2,1H3,(H,27,29).
What are the key properties of 2-[methyl-(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-N-(2,3,4-trifluorophenyl)acetamide?
2-[methyl-(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-N-(2,3,4-trifluorophenyl)acetamide has a molecular weight of 428.44 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-N-(2,3,4-trifluorophenyl)acetamide is sourced from PubChem (CID 2498553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).