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

C22H14N6 — CID 135497851

IUPAC4-[3-(1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline
SMILESc1ccc2c(-c3cnc4n[nH]c(-c5nc6ccccc6[nH]5)c4c3)cncc2c1
InChIInChI=1S/C22H14N6/c1-2-6-15-13(5-1)10-23-12-17(15)14-9-16-20(27-28-21(16)24-11-14)22-25-18-7-3-4-8-19(18)26-22/h1-12H,(H,25,26)(H,24,27,28)
InChIKeyUBDAMLJKQGPQFB-UHFFFAOYSA-N
MW362.40 g/mol
LogP4.72
Rot. Bonds2

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

4-[3-(1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline (PubChem CID 135497851) has the molecular formula C22H14N6 and a molecular weight of 362.40 g/mol. Its IUPAC name is 4-[3-(1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline.

Molecular Properties

Compound Name4-[3-(1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline
PubChem CID135497851
Molecular FormulaC22H14N6
Molecular Weight362.40 g/mol
Exact Mass362.13
IUPAC Name4-[3-(1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline
SMILESc1ccc2c(-c3cnc4n[nH]c(-c5nc6ccccc6[nH]5)c4c3)cncc2c1
InChIInChI=1S/C22H14N6/c1-2-6-15-13(5-1)10-23-12-17(15)14-9-16-20(27-28-21(16)24-11-14)22-25-18-7-3-4-8-19(18)26-22/h1-12H,(H,25,26)(H,24,27,28)
InChIKeyUBDAMLJKQGPQFB-UHFFFAOYSA-N
XLogP4.72
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline?
The IUPAC name of 4-[3-(1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline (CID 135497851) is 4-[3-(1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline.
What is the SMILES notation for 4-[3-(1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline?
The canonical SMILES for 4-[3-(1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline is c1ccc2c(-c3cnc4n[nH]c(-c5nc6ccccc6[nH]5)c4c3)cncc2c1.
What is the InChIKey of 4-[3-(1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline?
The InChIKey is UBDAMLJKQGPQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N6/c1-2-6-15-13(5-1)10-23-12-17(15)14-9-16-20(27-28-21(16)24-11-14)22-25-18-7-3-4-8-19(18)26-22/h1-12H,(H,25,26)(H,24,27,28).
What are the key properties of 4-[3-(1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline?
4-[3-(1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline has a molecular weight of 362.40 g/mol, XLogP of 4.72, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline is sourced from PubChem (CID 135497851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).