4-methyl-N-[3-(4-methylimidazol-1-yl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide

C26H20N6O — CID 71625038

IUPAC4-methyl-N-[3-(4-methylimidazol-1-yl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide
SMILESCc1cn(-c2cccc(NC(=O)c3ccc(C)c(C#Cc4cnc5ccnn5c4)c3)c2)cn1
InChIInChI=1S/C26H20N6O/c1-18-6-8-22(12-21(18)9-7-20-14-27-25-10-11-29-32(25)16-20)26(33)30-23-4-3-5-24(13-23)31-15-19(2)28-17-31/h3-6,8,10-17H,1-2H3,(H,30,33)
InChIKeyVNWJQJZPFFNAKE-UHFFFAOYSA-N
MW432.49 g/mol
LogP4.18
Rot. Bonds3

About 4-methyl-N-[3-(4-methylimidazol-1-yl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide

4-methyl-N-[3-(4-methylimidazol-1-yl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide (PubChem CID 71625038) has the molecular formula C26H20N6O and a molecular weight of 432.49 g/mol. Its IUPAC name is 4-methyl-N-[3-(4-methylimidazol-1-yl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide.

Molecular Properties

Compound Name4-methyl-N-[3-(4-methylimidazol-1-yl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide
PubChem CID71625038
Molecular FormulaC26H20N6O
Molecular Weight432.49 g/mol
Exact Mass432.17
IUPAC Name4-methyl-N-[3-(4-methylimidazol-1-yl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide
SMILESCc1cn(-c2cccc(NC(=O)c3ccc(C)c(C#Cc4cnc5ccnn5c4)c3)c2)cn1
InChIInChI=1S/C26H20N6O/c1-18-6-8-22(12-21(18)9-7-20-14-27-25-10-11-29-32(25)16-20)26(33)30-23-4-3-5-24(13-23)31-15-19(2)28-17-31/h3-6,8,10-17H,1-2H3,(H,30,33)
InChIKeyVNWJQJZPFFNAKE-UHFFFAOYSA-N
XLogP4.18
TPSA77.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.49
LogP ≤ 54.18
H-Bond Donors ≤ 51
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-N-[3-(4-methylimidazol-1-yl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide?
The IUPAC name of 4-methyl-N-[3-(4-methylimidazol-1-yl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide (CID 71625038) is 4-methyl-N-[3-(4-methylimidazol-1-yl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide.
What is the SMILES notation for 4-methyl-N-[3-(4-methylimidazol-1-yl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide?
The canonical SMILES for 4-methyl-N-[3-(4-methylimidazol-1-yl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide is Cc1cn(-c2cccc(NC(=O)c3ccc(C)c(C#Cc4cnc5ccnn5c4)c3)c2)cn1.
What is the InChIKey of 4-methyl-N-[3-(4-methylimidazol-1-yl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide?
The InChIKey is VNWJQJZPFFNAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N6O/c1-18-6-8-22(12-21(18)9-7-20-14-27-25-10-11-29-32(25)16-20)26(33)30-23-4-3-5-24(13-23)31-15-19(2)28-17-31/h3-6,8,10-17H,1-2H3,(H,30,33).
What are the key properties of 4-methyl-N-[3-(4-methylimidazol-1-yl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide?
4-methyl-N-[3-(4-methylimidazol-1-yl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide has a molecular weight of 432.49 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-(4-methylimidazol-1-yl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide is sourced from PubChem (CID 71625038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).