7-[benzyl(methyl)amino]-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde

C₂₉H₃₂N₈O — CID 142523811

About 7-[benzyl(methyl)amino]-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde

7-[benzyl(methyl)amino]-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde (PubChem CID 142523811) has the molecular formula C₂₉H₃₂N₈O and a molecular weight of 508.63 g/mol. Its IUPAC name is 7-[benzyl(methyl)amino]-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde.

Molecular Properties

• Compound Name: 7-[benzyl(methyl)amino]-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde
• PubChem CID: 142523811
• Molecular Formula: C₂₉H₃₂N₈O
• Molecular Weight: 508.63 g/mol
• Exact Mass: 508.27
• IUPAC Name: 7-[benzyl(methyl)amino]-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde
• SMILES: CN1CCN(CCn2cc(-c3cc(N(C)Cc4ccccc4)n4ncc(C=O)c4n3)c3cccnc32)CC1
• InChI: InChI=1S/C29H32N8O/c1-33-11-13-35(14-12-33)15-16-36-20-25(24-9-6-10-30-29(24)36)26-17-27(34(2)19-22-7-4-3-5-8-22)37-28(32-26)23(21-38)18-31-37/h3-10,17-18,20-21H,11-16,19H2,1-2H3
• InChIKey: SKEDJOOSEIUZSA-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 74.80 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.63
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[benzyl(methyl)amino]-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde?

The IUPAC name of 7-[benzyl(methyl)amino]-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde (CID 142523811) is 7-[benzyl(methyl)amino]-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde.

What is the SMILES notation for 7-[benzyl(methyl)amino]-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde?

The canonical SMILES for 7-[benzyl(methyl)amino]-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde is CN1CCN(CCn2cc(-c3cc(N(C)Cc4ccccc4)n4ncc(C=O)c4n3)c3cccnc32)CC1.

What is the InChIKey of 7-[benzyl(methyl)amino]-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde?

The InChIKey is SKEDJOOSEIUZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N8O/c1-33-11-13-35(14-12-33)15-16-36-20-25(24-9-6-10-30-29(24)36)26-17-27(34(2)19-22-7-4-3-5-8-22)37-28(32-26)23(21-38)18-31-37/h3-10,17-18,20-21H,11-16,19H2,1-2H3.

What are the key properties of 7-[benzyl(methyl)amino]-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde?

7-[benzyl(methyl)amino]-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde has a molecular weight of 508.63 g/mol, XLogP of 3.44, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[benzyl(methyl)amino]-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde is sourced from PubChem (CID 142523811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142523811 — identifiers, structure, computed properties (public domain)

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