3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine

C30H28N8O — CID 137280458

About 3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine

3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine (PubChem CID 137280458) has the molecular formula C30H28N8O and a molecular weight of 516.61 g/mol. Its IUPAC name is 3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine.

Molecular Properties

• Compound Name: 3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine
• PubChem CID: 137280458
• Molecular Formula: C30H28N8O
• Molecular Weight: 516.61 g/mol
• Exact Mass: 516.24
• IUPAC Name: 3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine
• SMILES: CN1CCN(c2nccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(OCc7ccccc7)c6)cc45)cc23)CC1
• InChI: InChI=1S/C30H28N8O/c1-37-9-11-38(12-10-37)30-24-15-27(34-25(24)7-8-32-30)29-23-14-26(33-18-28(23)35-36-29)21-13-22(17-31-16-21)39-19-20-5-3-2-4-6-20/h2-8,13-18,34H,9-12,19H2,1H3,(H,35,36)
• InChIKey: FIDXKMDLTRWPIO-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 98.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.61
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine (CID 137280458) is 3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine.

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

The canonical SMILES for 3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine is CN1CCN(c2nccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(OCc7ccccc7)c6)cc45)cc23)CC1.

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

The InChIKey is FIDXKMDLTRWPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N8O/c1-37-9-11-38(12-10-37)30-24-15-27(34-25(24)7-8-32-30)29-23-14-26(33-18-28(23)35-36-29)21-13-22(17-31-16-21)39-19-20-5-3-2-4-6-20/h2-8,13-18,34H,9-12,19H2,1H3,(H,35,36).

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

3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine has a molecular weight of 516.61 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine is sourced from PubChem (CID 137280458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).