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

C21H16N6O2 — CID 135428924

IUPAC5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-3-carbaldehyde
SMILESCOCc1cccc2[nH]c(-c3[nH]nc4ncc(-c5cncc(C=O)c5)cc34)nc12
InChIInChI=1S/C21H16N6O2/c1-29-11-13-3-2-4-17-18(13)25-21(24-17)19-16-6-15(9-23-20(16)27-26-19)14-5-12(10-28)7-22-8-14/h2-10H,11H2,1H3,(H,24,25)(H,23,26,27)
InChIKeyGBABGOXHCKPYKF-UHFFFAOYSA-N
MW384.40 g/mol
LogP3.52
Rot. Bonds5

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

5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-3-carbaldehyde (PubChem CID 135428924) has the molecular formula C21H16N6O2 and a molecular weight of 384.40 g/mol. Its IUPAC name is 5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-3-carbaldehyde.

Molecular Properties

Compound Name5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-3-carbaldehyde
PubChem CID135428924
Molecular FormulaC21H16N6O2
Molecular Weight384.40 g/mol
Exact Mass384.13
IUPAC Name5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-3-carbaldehyde
SMILESCOCc1cccc2[nH]c(-c3[nH]nc4ncc(-c5cncc(C=O)c5)cc34)nc12
InChIInChI=1S/C21H16N6O2/c1-29-11-13-3-2-4-17-18(13)25-21(24-17)19-16-6-15(9-23-20(16)27-26-19)14-5-12(10-28)7-22-8-14/h2-10H,11H2,1H3,(H,24,25)(H,23,26,27)
InChIKeyGBABGOXHCKPYKF-UHFFFAOYSA-N
XLogP3.52
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-3-carbaldehyde?
The IUPAC name of 5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-3-carbaldehyde (CID 135428924) is 5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-3-carbaldehyde.
What is the SMILES notation for 5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-3-carbaldehyde?
The canonical SMILES for 5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-3-carbaldehyde is COCc1cccc2[nH]c(-c3[nH]nc4ncc(-c5cncc(C=O)c5)cc34)nc12.
What is the InChIKey of 5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-3-carbaldehyde?
The InChIKey is GBABGOXHCKPYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6O2/c1-29-11-13-3-2-4-17-18(13)25-21(24-17)19-16-6-15(9-23-20(16)27-26-19)14-5-12(10-28)7-22-8-14/h2-10H,11H2,1H3,(H,24,25)(H,23,26,27).
What are the key properties of 5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-3-carbaldehyde?
5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-3-carbaldehyde has a molecular weight of 384.40 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-3-carbaldehyde is sourced from PubChem (CID 135428924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).