3,5-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole

C₂₁H₁₉N₇O — CID 118059510

About 3,5-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole

3,5-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole (PubChem CID 118059510) has the molecular formula C₂₁H₁₉N₇O and a molecular weight of 385.43 g/mol. Its IUPAC name is 3,5-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole.

Molecular Properties

• Compound Name: 3,5-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole
• PubChem CID: 118059510
• Molecular Formula: C₂₁H₁₉N₇O
• Molecular Weight: 385.43 g/mol
• Exact Mass: 385.17
• IUPAC Name: 3,5-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole
• SMILES: Cc1noc(C)c1-c1cnc2c(-c3cnn(C)c3)cn(Cc3ncccn3)c2c1
• InChI: InChI=1S/C21H19N7O/c1-13-20(14(2)29-26-13)15-7-18-21(24-8-15)17(16-9-25-27(3)10-16)11-28(18)12-19-22-5-4-6-23-19/h4-11H,12H2,1-3H3
• InChIKey: XIHSSWODHBTEJB-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 87.45 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.43
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole?

The IUPAC name of 3,5-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole (CID 118059510) is 3,5-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole.

What is the SMILES notation for 3,5-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole?

The canonical SMILES for 3,5-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole is Cc1noc(C)c1-c1cnc2c(-c3cnn(C)c3)cn(Cc3ncccn3)c2c1.

What is the InChIKey of 3,5-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole?

The InChIKey is XIHSSWODHBTEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O/c1-13-20(14(2)29-26-13)15-7-18-21(24-8-15)17(16-9-25-27(3)10-16)11-28(18)12-19-22-5-4-6-23-19/h4-11H,12H2,1-3H3.

What are the key properties of 3,5-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole?

3,5-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole has a molecular weight of 385.43 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole is sourced from PubChem (CID 118059510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118059510 — identifiers, structure, computed properties (public domain)

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