4-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine

C28H31FN10 — CID 136945291

About 4-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine

4-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine (PubChem CID 136945291) has the molecular formula C28H31FN10 and a molecular weight of 526.62 g/mol. Its IUPAC name is 4-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine.

Molecular Properties

• Compound Name: 4-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
• PubChem CID: 136945291
• Molecular Formula: C28H31FN10
• Molecular Weight: 526.62 g/mol
• Exact Mass: 526.27
• IUPAC Name: 4-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
• SMILES: CN1CCN(c2nccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(CN7CCCCC7)c6)c(F)c45)nc23)CC1
• InChI: InChI=1S/C28H31FN10/c1-37-9-11-39(12-10-37)28-24-21(5-6-31-28)33-27(34-24)25-22-23(29)20(16-32-26(22)36-35-25)19-13-18(14-30-15-19)17-38-7-3-2-4-8-38/h5-6,13-16H,2-4,7-12,17H2,1H3,(H,33,34)(H,32,35,36)
• InChIKey: VRXACCSRQQAQDS-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 105.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.62
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine?

The IUPAC name of 4-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine (CID 136945291) is 4-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine.

What is the SMILES notation for 4-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine?

The canonical SMILES for 4-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine is CN1CCN(c2nccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(CN7CCCCC7)c6)c(F)c45)nc23)CC1.

What is the InChIKey of 4-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine?

The InChIKey is VRXACCSRQQAQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN10/c1-37-9-11-39(12-10-37)28-24-21(5-6-31-28)33-27(34-24)25-22-23(29)20(16-32-26(22)36-35-25)19-13-18(14-30-15-19)17-38-7-3-2-4-8-38/h5-6,13-16H,2-4,7-12,17H2,1H3,(H,33,34)(H,32,35,36).

What are the key properties of 4-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine?

4-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 526.62 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 136945291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).