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

C23H18N4O2 — CID 71624904

IUPACN-(3-methoxyphenyl)-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide
SMILESCOc1cccc(NC(=O)c2ccc(C)c(C#Cc3cnc4ccnn4c3)c2)c1
InChIInChI=1S/C23H18N4O2/c1-16-6-8-19(23(28)26-20-4-3-5-21(13-20)29-2)12-18(16)9-7-17-14-24-22-10-11-25-27(22)15-17/h3-6,8,10-15H,1-2H3,(H,26,28)
InChIKeyXPQJKJDXIUJKQM-UHFFFAOYSA-N
MW382.42 g/mol
LogP3.70
Rot. Bonds3

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

N-(3-methoxyphenyl)-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide (PubChem CID 71624904) has the molecular formula C23H18N4O2 and a molecular weight of 382.42 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide
PubChem CID71624904
Molecular FormulaC23H18N4O2
Molecular Weight382.42 g/mol
Exact Mass382.14
IUPAC NameN-(3-methoxyphenyl)-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide
SMILESCOc1cccc(NC(=O)c2ccc(C)c(C#Cc3cnc4ccnn4c3)c2)c1
InChIInChI=1S/C23H18N4O2/c1-16-6-8-19(23(28)26-20-4-3-5-21(13-20)29-2)12-18(16)9-7-17-14-24-22-10-11-25-27(22)15-17/h3-6,8,10-15H,1-2H3,(H,26,28)
InChIKeyXPQJKJDXIUJKQM-UHFFFAOYSA-N
XLogP3.70
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Bay-1217389
CID 78320750
N-Cyclopropyl-2-Methyl-4-(7-{[2-(Morpholin-4-Yl)ethyl]amino}-5-Phenoxypyrazolo[1,5-A]pyrimidin-3-Yl)benzamide
CID 90176196
N-[3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxyphenyl]-3-fluorobenzamide
CID 57708566
N-cyclopropyl-4-[6-[difluoro-(4-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 71735440
N-Cyclopropyl-4-{6-[1-(3-fluoro-4-methoxyphenyl)ethenyl]-8-[(3, 3,3-trifluoropropyl)amino]imidazo[1, 2-b]pyridazin-3-yl}-2-methylbenzamide
CID 71737355
CID 75202872
CID 75202872
N-cyclopropyl-4-[2-(2,3-difluorophenoxy)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-methylbenzamide
CID 90176119
N-cyclopropyl-4-[5-(3-fluorophenoxy)-7-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide
CID 118452766
N-benzyl-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide
CID 162423124
Pyrazolopyrimidine derivative 56
CID 90725181
N-[2-(dimethylamino)ethyl]-4-[(1E)-{2-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]hydrazin-1-ylidene}methyl]benzamide
CID 91299904
N-{4-[(1E)-{2-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]hydrazin-1-ylidene}methyl]phenyl}acetamide
CID 91461367

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide?
The IUPAC name of N-(3-methoxyphenyl)-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide (CID 71624904) is N-(3-methoxyphenyl)-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide.
What is the SMILES notation for N-(3-methoxyphenyl)-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide?
The canonical SMILES for N-(3-methoxyphenyl)-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide is COc1cccc(NC(=O)c2ccc(C)c(C#Cc3cnc4ccnn4c3)c2)c1.
What is the InChIKey of N-(3-methoxyphenyl)-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide?
The InChIKey is XPQJKJDXIUJKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O2/c1-16-6-8-19(23(28)26-20-4-3-5-21(13-20)29-2)12-18(16)9-7-17-14-24-22-10-11-25-27(22)15-17/h3-6,8,10-15H,1-2H3,(H,26,28).
What are the key properties of N-(3-methoxyphenyl)-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide?
N-(3-methoxyphenyl)-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide has a molecular weight of 382.42 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide is sourced from PubChem (CID 71624904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).