2-methoxy-4-[1-methyl-5-(1H-pyrazolo[3,4-b]pyridin-5-ylamino)-1,2,4-triazol-3-yl]benzaldehyde

C17H15N7O2 — CID 167157799

IUPAC2-methoxy-4-[1-methyl-5-(1H-pyrazolo[3,4-b]pyridin-5-ylamino)-1,2,4-triazol-3-yl]benzaldehyde
SMILESCOc1cc(-c2nc(Nc3cnc4[nH]ncc4c3)n(C)n2)ccc1C=O
InChIInChI=1S/C17H15N7O2/c1-24-17(20-13-5-12-7-19-22-15(12)18-8-13)21-16(23-24)10-3-4-11(9-25)14(6-10)26-2/h3-9H,1-2H3,(H,18,19,22)(H,20,21,23)
InChIKeyVUIDCJNHVTVNJB-UHFFFAOYSA-N
MW349.35 g/mol
LogP2.32
Rot. Bonds5

About 2-methoxy-4-[1-methyl-5-(1H-pyrazolo[3,4-b]pyridin-5-ylamino)-1,2,4-triazol-3-yl]benzaldehyde

2-methoxy-4-[1-methyl-5-(1H-pyrazolo[3,4-b]pyridin-5-ylamino)-1,2,4-triazol-3-yl]benzaldehyde (PubChem CID 167157799) has the molecular formula C17H15N7O2 and a molecular weight of 349.35 g/mol. Its IUPAC name is 2-methoxy-4-[1-methyl-5-(1H-pyrazolo[3,4-b]pyridin-5-ylamino)-1,2,4-triazol-3-yl]benzaldehyde.

Molecular Properties

Compound Name2-methoxy-4-[1-methyl-5-(1H-pyrazolo[3,4-b]pyridin-5-ylamino)-1,2,4-triazol-3-yl]benzaldehyde
PubChem CID167157799
Molecular FormulaC17H15N7O2
Molecular Weight349.35 g/mol
Exact Mass349.13
IUPAC Name2-methoxy-4-[1-methyl-5-(1H-pyrazolo[3,4-b]pyridin-5-ylamino)-1,2,4-triazol-3-yl]benzaldehyde
SMILESCOc1cc(-c2nc(Nc3cnc4[nH]ncc4c3)n(C)n2)ccc1C=O
InChIInChI=1S/C17H15N7O2/c1-24-17(20-13-5-12-7-19-22-15(12)18-8-13)21-16(23-24)10-3-4-11(9-25)14(6-10)26-2/h3-9H,1-2H3,(H,18,19,22)(H,20,21,23)
InChIKeyVUIDCJNHVTVNJB-UHFFFAOYSA-N
XLogP2.32
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[1-methyl-5-(1H-pyrazolo[3,4-b]pyridin-5-ylamino)-1,2,4-triazol-3-yl]benzaldehyde?
The IUPAC name of 2-methoxy-4-[1-methyl-5-(1H-pyrazolo[3,4-b]pyridin-5-ylamino)-1,2,4-triazol-3-yl]benzaldehyde (CID 167157799) is 2-methoxy-4-[1-methyl-5-(1H-pyrazolo[3,4-b]pyridin-5-ylamino)-1,2,4-triazol-3-yl]benzaldehyde.
What is the SMILES notation for 2-methoxy-4-[1-methyl-5-(1H-pyrazolo[3,4-b]pyridin-5-ylamino)-1,2,4-triazol-3-yl]benzaldehyde?
The canonical SMILES for 2-methoxy-4-[1-methyl-5-(1H-pyrazolo[3,4-b]pyridin-5-ylamino)-1,2,4-triazol-3-yl]benzaldehyde is COc1cc(-c2nc(Nc3cnc4[nH]ncc4c3)n(C)n2)ccc1C=O.
What is the InChIKey of 2-methoxy-4-[1-methyl-5-(1H-pyrazolo[3,4-b]pyridin-5-ylamino)-1,2,4-triazol-3-yl]benzaldehyde?
The InChIKey is VUIDCJNHVTVNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N7O2/c1-24-17(20-13-5-12-7-19-22-15(12)18-8-13)21-16(23-24)10-3-4-11(9-25)14(6-10)26-2/h3-9H,1-2H3,(H,18,19,22)(H,20,21,23).
What are the key properties of 2-methoxy-4-[1-methyl-5-(1H-pyrazolo[3,4-b]pyridin-5-ylamino)-1,2,4-triazol-3-yl]benzaldehyde?
2-methoxy-4-[1-methyl-5-(1H-pyrazolo[3,4-b]pyridin-5-ylamino)-1,2,4-triazol-3-yl]benzaldehyde has a molecular weight of 349.35 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[1-methyl-5-(1H-pyrazolo[3,4-b]pyridin-5-ylamino)-1,2,4-triazol-3-yl]benzaldehyde is sourced from PubChem (CID 167157799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).