3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2H-pyrazolo[3,4-b]pyridine

C₂₂H₁₇N₇O — CID 135497881

About 3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2H-pyrazolo[3,4-b]pyridine

3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2H-pyrazolo[3,4-b]pyridine (PubChem CID 135497881) has the molecular formula C₂₂H₁₇N₇O and a molecular weight of 395.43 g/mol. Its IUPAC name is 3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2H-pyrazolo[3,4-b]pyridine.

Molecular Properties

• Compound Name: 3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2H-pyrazolo[3,4-b]pyridine
• PubChem CID: 135497881
• Molecular Formula: C₂₂H₁₇N₇O
• Molecular Weight: 395.43 g/mol
• Exact Mass: 395.15
• IUPAC Name: 3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2H-pyrazolo[3,4-b]pyridine
• SMILES: COCc1cccc2[nH]c(-c3[nH]nc4ncc(-c5c[nH]c6ncccc56)cc34)nc12
• InChI: InChI=1S/C22H17N7O/c1-30-11-12-4-2-6-17-18(12)27-22(26-17)19-15-8-13(9-24-21(15)29-28-19)16-10-25-20-14(16)5-3-7-23-20/h2-10H,11H2,1H3,(H,23,25)(H,26,27)(H,24,28,29)
• InChIKey: ASMMZUTXVOTFEU-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 108.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.43
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2H-pyrazolo[3,4-b]pyridine?

The IUPAC name of 3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2H-pyrazolo[3,4-b]pyridine (CID 135497881) is 3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2H-pyrazolo[3,4-b]pyridine.

What is the SMILES notation for 3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2H-pyrazolo[3,4-b]pyridine?

The canonical SMILES for 3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2H-pyrazolo[3,4-b]pyridine is COCc1cccc2[nH]c(-c3[nH]nc4ncc(-c5c[nH]c6ncccc56)cc34)nc12.

What is the InChIKey of 3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2H-pyrazolo[3,4-b]pyridine?

The InChIKey is ASMMZUTXVOTFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N7O/c1-30-11-12-4-2-6-17-18(12)27-22(26-17)19-15-8-13(9-24-21(15)29-28-19)16-10-25-20-14(16)5-3-7-23-20/h2-10H,11H2,1H3,(H,23,25)(H,26,27)(H,24,28,29).

What are the key properties of 3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2H-pyrazolo[3,4-b]pyridine?

3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 395.43 g/mol, XLogP of 4.19, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 135497881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135497881 — identifiers, structure, computed properties (public domain)

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