3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-pyridin-3-ylbenzamide

C24H20N6O — CID 175216460

IUPAC3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-pyridin-3-ylbenzamide
SMILESCc1ccc(C(=O)Nc2cccnc2)cc1C#Cc1cc(-c2cnn(C)c2)cnc1N
InChIInChI=1S/C24H20N6O/c1-16-5-6-19(24(31)29-22-4-3-9-26-14-22)10-17(16)7-8-18-11-20(12-27-23(18)25)21-13-28-30(2)15-21/h3-6,9-15H,1-2H3,(H2,25,27)(H,29,31)
InChIKeyCMBUWGGYTRXMSG-UHFFFAOYSA-N
MW408.47 g/mol
LogP3.42
Rot. Bonds3

About 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-pyridin-3-ylbenzamide

3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-pyridin-3-ylbenzamide (PubChem CID 175216460) has the molecular formula C24H20N6O and a molecular weight of 408.47 g/mol. Its IUPAC name is 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-pyridin-3-ylbenzamide.

Molecular Properties

Compound Name3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-pyridin-3-ylbenzamide
PubChem CID175216460
Molecular FormulaC24H20N6O
Molecular Weight408.47 g/mol
Exact Mass408.17
IUPAC Name3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-pyridin-3-ylbenzamide
SMILESCc1ccc(C(=O)Nc2cccnc2)cc1C#Cc1cc(-c2cnn(C)c2)cnc1N
InChIInChI=1S/C24H20N6O/c1-16-5-6-19(24(31)29-22-4-3-9-26-14-22)10-17(16)7-8-18-11-20(12-27-23(18)25)21-13-28-30(2)15-21/h3-6,9-15H,1-2H3,(H2,25,27)(H,29,31)
InChIKeyCMBUWGGYTRXMSG-UHFFFAOYSA-N
XLogP3.42
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 53.42
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

3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(4-methoxyphenyl)-4-methylbenzamide
CID 155522641
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-[(6-chloro-3-pyridinyl)methyl]-4-methylbenzamide
CID 169178434
N-(4-chlorophenyl)-3-[2-[2-(ethylamino)-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methylbenzamide
CID 175369893
1,3-dimethyl-N-pyridin-3-ylindole-5-carboxamide
CID 145363454
3-[2-[2-amino-5-[1-(trifluoromethyl)pyrazol-4-yl]-3-pyridinyl]ethynyl]-N-[(6-fluoro-3-pyridinyl)methyl]-4-methylbenzamide
CID 169178354
N-[3-(1-methylpyrazol-4-yl)phenyl]pyridine-4-carboxamide
CID 110482049
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-benzyl-5-fluorobenzamide
CID 169178373
N-[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]pyridine-3-carboxamide
CID 122184262
3-(1-methylpyrazol-4-yl)-N-pyridin-4-ylbenzamide
CID 110486276
4-hydrazinyl-3-methyl-N-pyridin-3-ylbenzamide
CID 63212144
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]benzamide
CID 86567210
4-chloro-3-(2-phenylethynyl)-N-pyridin-3-ylbenzamide
CID 58791111

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-pyridin-3-ylbenzamide?
The IUPAC name of 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-pyridin-3-ylbenzamide (CID 175216460) is 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-pyridin-3-ylbenzamide.
What is the SMILES notation for 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-pyridin-3-ylbenzamide?
The canonical SMILES for 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-pyridin-3-ylbenzamide is Cc1ccc(C(=O)Nc2cccnc2)cc1C#Cc1cc(-c2cnn(C)c2)cnc1N.
What is the InChIKey of 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-pyridin-3-ylbenzamide?
The InChIKey is CMBUWGGYTRXMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6O/c1-16-5-6-19(24(31)29-22-4-3-9-26-14-22)10-17(16)7-8-18-11-20(12-27-23(18)25)21-13-28-30(2)15-21/h3-6,9-15H,1-2H3,(H2,25,27)(H,29,31).
What are the key properties of 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-pyridin-3-ylbenzamide?
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-pyridin-3-ylbenzamide has a molecular weight of 408.47 g/mol, XLogP of 3.42, 3 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]-4-methyl-N-pyridin-3-ylbenzamide is sourced from PubChem (CID 175216460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).