3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridine

C28H31N9O — CID 137109131

About 3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridine

3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridine (PubChem CID 137109131) has the molecular formula C28H31N9O and a molecular weight of 509.62 g/mol. Its IUPAC name is 3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridine.

Molecular Properties

• Compound Name: 3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridine
• PubChem CID: 137109131
• Molecular Formula: C28H31N9O
• Molecular Weight: 509.62 g/mol
• Exact Mass: 509.27
• IUPAC Name: 3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridine
• SMILES: CN1CCN(c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OC7CCNCC7)c6)nc45)nc23)CC1
• InChI: InChI=1S/C28H31N9O/c1-36-11-13-37(14-12-36)24-4-2-3-22-25(24)33-28(32-22)27-26-23(34-35-27)6-5-21(31-26)18-15-20(17-30-16-18)38-19-7-9-29-10-8-19/h2-6,15-17,19,29H,7-14H2,1H3,(H,32,33)(H,34,35)
• InChIKey: KRDIEUJGNQHWAG-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 110.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.62
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridine?

The IUPAC name of 3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridine (CID 137109131) is 3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridine.

What is the SMILES notation for 3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridine?

The canonical SMILES for 3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridine is CN1CCN(c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OC7CCNCC7)c6)nc45)nc23)CC1.

What is the InChIKey of 3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridine?

The InChIKey is KRDIEUJGNQHWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N9O/c1-36-11-13-37(14-12-36)24-4-2-3-22-25(24)33-28(32-22)27-26-23(34-35-27)6-5-21(31-26)18-15-20(17-30-16-18)38-19-7-9-29-10-8-19/h2-6,15-17,19,29H,7-14H2,1H3,(H,32,33)(H,34,35).

What are the key properties of 3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridine?

3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridine has a molecular weight of 509.62 g/mol, XLogP of 3.45, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridine is sourced from PubChem (CID 137109131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).