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

C₂₁H₂₁N₉ — CID 137116975

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

3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(1H-pyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine (PubChem CID 137116975) has the molecular formula C₂₁H₂₁N₉ and a molecular weight of 399.46 g/mol. Its IUPAC name is 3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(1H-pyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine.

Molecular Properties

• Compound Name: 3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(1H-pyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine
• PubChem CID: 137116975
• Molecular Formula: C₂₁H₂₁N₉
• Molecular Weight: 399.46 g/mol
• Exact Mass: 399.19
• IUPAC Name: 3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(1H-pyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine
• SMILES: CN1CCN(c2ccnc3[nH]c(-c4[nH]nc5ncc(-c6cn[nH]c6)cc45)cc23)CC1
• InChI: InChI=1S/C21H21N9/c1-29-4-6-30(7-5-29)18-2-3-22-20-15(18)9-17(26-20)19-16-8-13(14-11-24-25-12-14)10-23-21(16)28-27-19/h2-3,8-12H,4-7H2,1H3,(H,22,26)(H,24,25)(H,23,27,28)
• InChIKey: BVDIFGPTNZXGTI-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 105.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.46
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(1H-pyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine (CID 137116975) is 3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(1H-pyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine.

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

The canonical SMILES for 3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(1H-pyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine is CN1CCN(c2ccnc3[nH]c(-c4[nH]nc5ncc(-c6cn[nH]c6)cc45)cc23)CC1.

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

The InChIKey is BVDIFGPTNZXGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N9/c1-29-4-6-30(7-5-29)18-2-3-22-20-15(18)9-17(26-20)19-16-8-13(14-11-24-25-12-14)10-23-21(16)28-27-19/h2-3,8-12H,4-7H2,1H3,(H,22,26)(H,24,25)(H,23,27,28).

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

3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(1H-pyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 399.46 g/mol, XLogP of 2.64, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(1H-pyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 137116975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 137116975 — identifiers, structure, computed properties (public domain)

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