N',3-diphenyl-7-(3,4,5-trimethoxyanilino)-1H-pyrazolo[3,4-c]pyridine-5-carboximidamide

C28H26N6O3 — CID 164628940

IUPACN',3-diphenyl-7-(3,4,5-trimethoxyanilino)-1H-pyrazolo[3,4-c]pyridine-5-carboximidamide
SMILESCOc1cc(Nc2nc(/C(N)=N/c3ccccc3)cc3c(-c4ccccc4)n[nH]c23)cc(OC)c1OC
InChIInChI=1S/C28H26N6O3/c1-35-22-14-19(15-23(36-2)26(22)37-3)31-28-25-20(24(33-34-25)17-10-6-4-7-11-17)16-21(32-28)27(29)30-18-12-8-5-9-13-18/h4-16H,1-3H3,(H2,29,30)(H,31,32)(H,33,34)
InChIKeyTXRYUPQPWXUTRJ-UHFFFAOYSA-N
MW494.56 g/mol
LogP5.43
Rot. Bonds8

About N',3-diphenyl-7-(3,4,5-trimethoxyanilino)-1H-pyrazolo[3,4-c]pyridine-5-carboximidamide

N',3-diphenyl-7-(3,4,5-trimethoxyanilino)-1H-pyrazolo[3,4-c]pyridine-5-carboximidamide (PubChem CID 164628940) has the molecular formula C28H26N6O3 and a molecular weight of 494.56 g/mol. Its IUPAC name is N',3-diphenyl-7-(3,4,5-trimethoxyanilino)-1H-pyrazolo[3,4-c]pyridine-5-carboximidamide.

Molecular Properties

Compound NameN',3-diphenyl-7-(3,4,5-trimethoxyanilino)-1H-pyrazolo[3,4-c]pyridine-5-carboximidamide
PubChem CID164628940
Molecular FormulaC28H26N6O3
Molecular Weight494.56 g/mol
Exact Mass494.21
IUPAC NameN',3-diphenyl-7-(3,4,5-trimethoxyanilino)-1H-pyrazolo[3,4-c]pyridine-5-carboximidamide
SMILESCOc1cc(Nc2nc(/C(N)=N/c3ccccc3)cc3c(-c4ccccc4)n[nH]c23)cc(OC)c1OC
InChIInChI=1S/C28H26N6O3/c1-35-22-14-19(15-23(36-2)26(22)37-3)31-28-25-20(24(33-34-25)17-10-6-4-7-11-17)16-21(32-28)27(29)30-18-12-8-5-9-13-18/h4-16H,1-3H3,(H2,29,30)(H,31,32)(H,33,34)
InChIKeyTXRYUPQPWXUTRJ-UHFFFAOYSA-N
XLogP5.43
TPSA119.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.56
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N',3-diphenyl-7-(3,4,5-trimethoxyanilino)-1H-pyrazolo[3,4-c]pyridine-5-carboximidamide?
The IUPAC name of N',3-diphenyl-7-(3,4,5-trimethoxyanilino)-1H-pyrazolo[3,4-c]pyridine-5-carboximidamide (CID 164628940) is N',3-diphenyl-7-(3,4,5-trimethoxyanilino)-1H-pyrazolo[3,4-c]pyridine-5-carboximidamide.
What is the SMILES notation for N',3-diphenyl-7-(3,4,5-trimethoxyanilino)-1H-pyrazolo[3,4-c]pyridine-5-carboximidamide?
The canonical SMILES for N',3-diphenyl-7-(3,4,5-trimethoxyanilino)-1H-pyrazolo[3,4-c]pyridine-5-carboximidamide is COc1cc(Nc2nc(/C(N)=N/c3ccccc3)cc3c(-c4ccccc4)n[nH]c23)cc(OC)c1OC.
What is the InChIKey of N',3-diphenyl-7-(3,4,5-trimethoxyanilino)-1H-pyrazolo[3,4-c]pyridine-5-carboximidamide?
The InChIKey is TXRYUPQPWXUTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O3/c1-35-22-14-19(15-23(36-2)26(22)37-3)31-28-25-20(24(33-34-25)17-10-6-4-7-11-17)16-21(32-28)27(29)30-18-12-8-5-9-13-18/h4-16H,1-3H3,(H2,29,30)(H,31,32)(H,33,34).
What are the key properties of N',3-diphenyl-7-(3,4,5-trimethoxyanilino)-1H-pyrazolo[3,4-c]pyridine-5-carboximidamide?
N',3-diphenyl-7-(3,4,5-trimethoxyanilino)-1H-pyrazolo[3,4-c]pyridine-5-carboximidamide has a molecular weight of 494.56 g/mol, XLogP of 5.43, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N',3-diphenyl-7-(3,4,5-trimethoxyanilino)-1H-pyrazolo[3,4-c]pyridine-5-carboximidamide is sourced from PubChem (CID 164628940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).