Methyl 3-amino-2-[2-[2-methyl-7-(N-methylanilino)indazol-3-yl]ethynyl]pyridine-4-carboxylate

C₂₄H₂₁N₅O₂ — CID 118973821

About Methyl 3-amino-2-[2-[2-methyl-7-(N-methylanilino)indazol-3-yl]ethynyl]pyridine-4-carboxylate

Methyl 3-amino-2-[2-[2-methyl-7-(N-methylanilino)indazol-3-yl]ethynyl]pyridine-4-carboxylate (PubChem CID 118973821) has the molecular formula C₂₄H₂₁N₅O₂ and a molecular weight of 411.47 g/mol. Its IUPAC name is methyl 3-amino-2-[2-[2-methyl-7-(N-methylanilino)indazol-3-yl]ethynyl]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: Methyl 3-amino-2-[2-[2-methyl-7-(N-methylanilino)indazol-3-yl]ethynyl]pyridine-4-carboxylate
• PubChem CID: 118973821
• Molecular Formula: C₂₄H₂₁N₅O₂
• Molecular Weight: 411.47 g/mol
• Exact Mass: 411.17
• IUPAC Name: methyl 3-amino-2-[2-[2-methyl-7-(N-methylanilino)indazol-3-yl]ethynyl]pyridine-4-carboxylate
• SMILES: COC(=O)c1ccnc(C#Cc2c3cccc(N(C)c4ccccc4)c3nn2C)c1N
• InChI: InChI=1S/C24H21N5O2/c1-28(16-8-5-4-6-9-16)21-11-7-10-17-20(29(2)27-23(17)21)13-12-19-22(25)18(14-15-26-19)24(30)31-3/h4-11,14-15H,25H2,1-3H3
• InChIKey: KHDTVCARFJKQBW-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 86.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.47
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Methyl 3-amino-2-[2-[2-methyl-7-(N-methylanilino)indazol-3-yl]ethynyl]pyridine-4-carboxylate?

The IUPAC name of Methyl 3-amino-2-[2-[2-methyl-7-(N-methylanilino)indazol-3-yl]ethynyl]pyridine-4-carboxylate (CID 118973821) is methyl 3-amino-2-[2-[2-methyl-7-(N-methylanilino)indazol-3-yl]ethynyl]pyridine-4-carboxylate.

What is the SMILES notation for Methyl 3-amino-2-[2-[2-methyl-7-(N-methylanilino)indazol-3-yl]ethynyl]pyridine-4-carboxylate?

The canonical SMILES for Methyl 3-amino-2-[2-[2-methyl-7-(N-methylanilino)indazol-3-yl]ethynyl]pyridine-4-carboxylate is COC(=O)c1ccnc(C#Cc2c3cccc(N(C)c4ccccc4)c3nn2C)c1N.

What is the InChIKey of Methyl 3-amino-2-[2-[2-methyl-7-(N-methylanilino)indazol-3-yl]ethynyl]pyridine-4-carboxylate?

The InChIKey is KHDTVCARFJKQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O2/c1-28(16-8-5-4-6-9-16)21-11-7-10-17-20(29(2)27-23(17)21)13-12-19-22(25)18(14-15-26-19)24(30)31-3/h4-11,14-15H,25H2,1-3H3.

What are the key properties of Methyl 3-amino-2-[2-[2-methyl-7-(N-methylanilino)indazol-3-yl]ethynyl]pyridine-4-carboxylate?

Methyl 3-amino-2-[2-[2-methyl-7-(N-methylanilino)indazol-3-yl]ethynyl]pyridine-4-carboxylate has a molecular weight of 411.47 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 3-amino-2-[2-[2-methyl-7-(N-methylanilino)indazol-3-yl]ethynyl]pyridine-4-carboxylate is sourced from PubChem (CID 118973821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118973821 — identifiers, structure, computed properties (public domain)

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