4-[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline

C27H24N8 — CID 135497876

IUPAC4-[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline
SMILESCN1CCN(c2ccc3nc(-c4[nH]nc5ncc(-c6cncc7ccccc67)cc45)[nH]c3c2)CC1
InChIInChI=1S/C27H24N8/c1-34-8-10-35(11-9-34)19-6-7-23-24(13-19)31-27(30-23)25-21-12-18(15-29-26(21)33-32-25)22-16-28-14-17-4-2-3-5-20(17)22/h2-7,12-16H,8-11H2,1H3,(H,30,31)(H,29,32,33)
InChIKeyAHZUHDSHQGQZRW-UHFFFAOYSA-N
MW460.55 g/mol
LogP4.47
Rot. Bonds3

About 4-[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline

4-[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline (PubChem CID 135497876) has the molecular formula C27H24N8 and a molecular weight of 460.55 g/mol. Its IUPAC name is 4-[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline.

Molecular Properties

Compound Name4-[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline
PubChem CID135497876
Molecular FormulaC27H24N8
Molecular Weight460.55 g/mol
Exact Mass460.21
IUPAC Name4-[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline
SMILESCN1CCN(c2ccc3nc(-c4[nH]nc5ncc(-c6cncc7ccccc67)cc45)[nH]c3c2)CC1
InChIInChI=1S/C27H24N8/c1-34-8-10-35(11-9-34)19-6-7-23-24(13-19)31-27(30-23)25-21-12-18(15-29-26(21)33-32-25)22-16-28-14-17-4-2-3-5-20(17)22/h2-7,12-16H,8-11H2,1H3,(H,30,31)(H,29,32,33)
InChIKeyAHZUHDSHQGQZRW-UHFFFAOYSA-N
XLogP4.47
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline?
The IUPAC name of 4-[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline (CID 135497876) is 4-[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline.
What is the SMILES notation for 4-[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline?
The canonical SMILES for 4-[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline is CN1CCN(c2ccc3nc(-c4[nH]nc5ncc(-c6cncc7ccccc67)cc45)[nH]c3c2)CC1.
What is the InChIKey of 4-[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline?
The InChIKey is AHZUHDSHQGQZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N8/c1-34-8-10-35(11-9-34)19-6-7-23-24(13-19)31-27(30-23)25-21-12-18(15-29-26(21)33-32-25)22-16-28-14-17-4-2-3-5-20(17)22/h2-7,12-16H,8-11H2,1H3,(H,30,31)(H,29,32,33).
What are the key properties of 4-[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline?
4-[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline has a molecular weight of 460.55 g/mol, XLogP of 4.47, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline is sourced from PubChem (CID 135497876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).