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

C26H22N6O — CID 135497877

IUPAC4-[3-[4-(propan-2-yloxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline
SMILESCC(C)OCc1cccc2[nH]c(-c3[nH]nc4ncc(-c5cncc6ccccc56)cc34)nc12
InChIInChI=1S/C26H22N6O/c1-15(2)33-14-17-7-5-9-22-23(17)30-26(29-22)24-20-10-18(12-28-25(20)32-31-24)21-13-27-11-16-6-3-4-8-19(16)21/h3-13,15H,14H2,1-2H3,(H,29,30)(H,28,31,32)
InChIKeySZVKQFOSCWNKPT-UHFFFAOYSA-N
MW434.50 g/mol
LogP5.64
Rot. Bonds5

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

4-[3-[4-(propan-2-yloxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline (PubChem CID 135497877) has the molecular formula C26H22N6O and a molecular weight of 434.50 g/mol. Its IUPAC name is 4-[3-[4-(propan-2-yloxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline.

Molecular Properties

Compound Name4-[3-[4-(propan-2-yloxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline
PubChem CID135497877
Molecular FormulaC26H22N6O
Molecular Weight434.50 g/mol
Exact Mass434.19
IUPAC Name4-[3-[4-(propan-2-yloxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline
SMILESCC(C)OCc1cccc2[nH]c(-c3[nH]nc4ncc(-c5cncc6ccccc56)cc34)nc12
InChIInChI=1S/C26H22N6O/c1-15(2)33-14-17-7-5-9-22-23(17)30-26(29-22)24-20-10-18(12-28-25(20)32-31-24)21-13-27-11-16-6-3-4-8-19(16)21/h3-13,15H,14H2,1-2H3,(H,29,30)(H,28,31,32)
InChIKeySZVKQFOSCWNKPT-UHFFFAOYSA-N
XLogP5.64
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.50
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(propan-2-yloxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline?
The IUPAC name of 4-[3-[4-(propan-2-yloxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline (CID 135497877) is 4-[3-[4-(propan-2-yloxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline.
What is the SMILES notation for 4-[3-[4-(propan-2-yloxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline?
The canonical SMILES for 4-[3-[4-(propan-2-yloxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline is CC(C)OCc1cccc2[nH]c(-c3[nH]nc4ncc(-c5cncc6ccccc56)cc34)nc12.
What is the InChIKey of 4-[3-[4-(propan-2-yloxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline?
The InChIKey is SZVKQFOSCWNKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O/c1-15(2)33-14-17-7-5-9-22-23(17)30-26(29-22)24-20-10-18(12-28-25(20)32-31-24)21-13-27-11-16-6-3-4-8-19(16)21/h3-13,15H,14H2,1-2H3,(H,29,30)(H,28,31,32).
What are the key properties of 4-[3-[4-(propan-2-yloxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline?
4-[3-[4-(propan-2-yloxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline has a molecular weight of 434.50 g/mol, XLogP of 5.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(propan-2-yloxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline is sourced from PubChem (CID 135497877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).