3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3-methoxyphenyl)-4-methylbenzamide

C26H23N5O2 — CID 155547382

IUPAC3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3-methoxyphenyl)-4-methylbenzamide
SMILESCOc1cccc(NC(=O)c2ccc(C)c(C#Cc3cc(-c4cnn(C)c4)cnc3N)c2)c1
InChIInChI=1S/C26H23N5O2/c1-17-7-8-20(26(32)30-23-5-4-6-24(13-23)33-3)11-18(17)9-10-19-12-21(14-28-25(19)27)22-15-29-31(2)16-22/h4-8,11-16H,1-3H3,(H2,27,28)(H,30,32)
InChIKeyXWVMKQGKRFXNRF-UHFFFAOYSA-N
MW437.50 g/mol
LogP4.03
Rot. Bonds4

About 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3-methoxyphenyl)-4-methylbenzamide

3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3-methoxyphenyl)-4-methylbenzamide (PubChem CID 155547382) has the molecular formula C26H23N5O2 and a molecular weight of 437.50 g/mol. Its IUPAC name is 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3-methoxyphenyl)-4-methylbenzamide.

Molecular Properties

Compound Name3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3-methoxyphenyl)-4-methylbenzamide
PubChem CID155547382
Molecular FormulaC26H23N5O2
Molecular Weight437.50 g/mol
Exact Mass437.19
IUPAC Name3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3-methoxyphenyl)-4-methylbenzamide
SMILESCOc1cccc(NC(=O)c2ccc(C)c(C#Cc3cc(-c4cnn(C)c4)cnc3N)c2)c1
InChIInChI=1S/C26H23N5O2/c1-17-7-8-20(26(32)30-23-5-4-6-24(13-23)33-3)11-18(17)9-10-19-12-21(14-28-25(19)27)22-15-29-31(2)16-22/h4-8,11-16H,1-3H3,(H2,27,28)(H,30,32)
InChIKeyXWVMKQGKRFXNRF-UHFFFAOYSA-N
XLogP4.03
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxyphenyl)-N-[6-(1-methyl-1H-pyrazol-4-yl)isoquinolin-3-yl]acetamide
CID 58082451
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-[3-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide
CID 71625292
4-[2-(3-acetamidophenoxy)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropyl-2-methylbenzamide
CID 75203379
N-[(4-methylphenyl)methyl]-3-[1-[[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-4-pyridinyl]oxy]ethyl]benzamide
CID 145949714
3-[2-(2-amino-3-pyridinyl)ethynyl]-N-(3,5-dimethoxyphenyl)-4-methylbenzamide
CID 155512202
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(2-methoxyphenyl)-4-methylbenzamide
CID 155515039
3-((2-amino-5-(1-methyl-1h-pyrazol-4-yl)pyridin-3-yl)ethynyl)-N-(4-methoxyphenyl)-4-methylbenzamide
CID 155522641
6-Amino-5-[2-[5-[(3,5-dimethoxyphenyl)carbamoyl]-2-methylphenyl]ethynyl]pyridine-3-carboxamide
CID 155526782
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-chloro-N-(3,5-dimethoxyphenyl)benzamide
CID 155545262
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3,5-dimethoxyphenyl)-4-methylbenzamide
CID 155555824
6-amino-5-[2-[5-[(3,5-dimethoxyphenyl)carbamoyl]-2-methylphenyl]ethynyl]-N-methylpyridine-3-carboxamide
CID 155561907

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3-methoxyphenyl)-4-methylbenzamide?
The IUPAC name of 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3-methoxyphenyl)-4-methylbenzamide (CID 155547382) is 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3-methoxyphenyl)-4-methylbenzamide.
What is the SMILES notation for 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3-methoxyphenyl)-4-methylbenzamide?
The canonical SMILES for 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3-methoxyphenyl)-4-methylbenzamide is COc1cccc(NC(=O)c2ccc(C)c(C#Cc3cc(-c4cnn(C)c4)cnc3N)c2)c1.
What is the InChIKey of 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3-methoxyphenyl)-4-methylbenzamide?
The InChIKey is XWVMKQGKRFXNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O2/c1-17-7-8-20(26(32)30-23-5-4-6-24(13-23)33-3)11-18(17)9-10-19-12-21(14-28-25(19)27)22-15-29-31(2)16-22/h4-8,11-16H,1-3H3,(H2,27,28)(H,30,32).
What are the key properties of 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3-methoxyphenyl)-4-methylbenzamide?
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3-methoxyphenyl)-4-methylbenzamide has a molecular weight of 437.50 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3-methoxyphenyl)-4-methylbenzamide is sourced from PubChem (CID 155547382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).