4-methyl-3-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide

C26H21F3N6O — CID 51037410

IUPAC4-methyl-3-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCNc1ncc(C#Cc2cc(C(=O)Nc3cc(-n4cnc(C)c4)cc(C(F)(F)F)c3)ccc2C)cn1
InChIInChI=1S/C26H21F3N6O/c1-16-4-6-20(8-19(16)7-5-18-12-31-25(30-3)32-13-18)24(36)34-22-9-21(26(27,28)29)10-23(11-22)35-14-17(2)33-15-35/h4,6,8-15H,1-3H3,(H,34,36)(H,30,31,32)
InChIKeyFEYMWTKZTZABTA-UHFFFAOYSA-N
MW490.49 g/mol
LogP4.99
Rot. Bonds4

About 4-methyl-3-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide

4-methyl-3-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 51037410) has the molecular formula C26H21F3N6O and a molecular weight of 490.49 g/mol. Its IUPAC name is 4-methyl-3-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-methyl-3-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
PubChem CID51037410
Molecular FormulaC26H21F3N6O
Molecular Weight490.49 g/mol
Exact Mass490.17
IUPAC Name4-methyl-3-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCNc1ncc(C#Cc2cc(C(=O)Nc3cc(-n4cnc(C)c4)cc(C(F)(F)F)c3)ccc2C)cn1
InChIInChI=1S/C26H21F3N6O/c1-16-4-6-20(8-19(16)7-5-18-12-31-25(30-3)32-13-18)24(36)34-22-9-21(26(27,28)29)10-23(11-22)35-14-17(2)33-15-35/h4,6,8-15H,1-3H3,(H,34,36)(H,30,31,32)
InChIKeyFEYMWTKZTZABTA-UHFFFAOYSA-N
XLogP4.99
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.49
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-methyl-3-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide (CID 51037410) is 4-methyl-3-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-methyl-3-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-methyl-3-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide is CNc1ncc(C#Cc2cc(C(=O)Nc3cc(-n4cnc(C)c4)cc(C(F)(F)F)c3)ccc2C)cn1.
What is the InChIKey of 4-methyl-3-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is FEYMWTKZTZABTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N6O/c1-16-4-6-20(8-19(16)7-5-18-12-31-25(30-3)32-13-18)24(36)34-22-9-21(26(27,28)29)10-23(11-22)35-14-17(2)33-15-35/h4,6,8-15H,1-3H3,(H,34,36)(H,30,31,32).
What are the key properties of 4-methyl-3-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
4-methyl-3-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 490.49 g/mol, XLogP of 4.99, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 51037410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).