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

C25H19F3N6O — CID 51038499

IUPAC3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc(N)nc4)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C25H19F3N6O/c1-15-3-5-19(7-18(15)6-4-17-11-30-24(29)31-12-17)23(35)33-21-8-20(25(26,27)28)9-22(10-21)34-13-16(2)32-14-34/h3,5,7-14H,1-2H3,(H,33,35)(H2,29,30,31)
InChIKeyPJGIZSKNZNTQMF-UHFFFAOYSA-N
MW476.46 g/mol
LogP4.53
Rot. Bonds3

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

3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 51038499) has the molecular formula C25H19F3N6O and a molecular weight of 476.46 g/mol. Its IUPAC name is 3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
PubChem CID51038499
Molecular FormulaC25H19F3N6O
Molecular Weight476.46 g/mol
Exact Mass476.16
IUPAC Name3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc(N)nc4)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C25H19F3N6O/c1-15-3-5-19(7-18(15)6-4-17-11-30-24(29)31-12-17)23(35)33-21-8-20(25(26,27)28)9-22(10-21)34-13-16(2)32-14-34/h3,5,7-14H,1-2H3,(H,33,35)(H2,29,30,31)
InChIKeyPJGIZSKNZNTQMF-UHFFFAOYSA-N
XLogP4.53
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.46
LogP ≤ 54.53
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 3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide (CID 51038499) is 3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide is Cc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc(N)nc4)c3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of 3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is PJGIZSKNZNTQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N6O/c1-15-3-5-19(7-18(15)6-4-17-11-30-24(29)31-12-17)23(35)33-21-8-20(25(26,27)28)9-22(10-21)34-13-16(2)32-14-34/h3,5,7-14H,1-2H3,(H,33,35)(H2,29,30,31).
What are the key properties of 3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 476.46 g/mol, XLogP of 4.53, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 51038499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).