N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-N'-benzyl-N'-[(2E)-2-[(methylideneamino)methylidene]but-3-enyl]oxamide

C21H21N7O2 — CID 169111906

IUPACN-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-N'-benzyl-N'-[(2E)-2-[(methylideneamino)methylidene]but-3-enyl]oxamide
SMILESC=C/C(=C\N=C)CN(Cc1ccccc1)C(=O)C(=O)Nc1cnc(N)c2cn[nH]c12
InChIInChI=1S/C21H21N7O2/c1-3-14(9-23-2)12-28(13-15-7-5-4-6-8-15)21(30)20(29)26-17-11-24-19(22)16-10-25-27-18(16)17/h3-11H,1-2,12-13H2,(H2,22,24)(H,25,27)(H,26,29)/b14-9+
InChIKeyWIPIKLHLIWRUAQ-NTEUORMPSA-N
MW403.45 g/mol
LogP2.28
Rot. Bonds7

About N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-N'-benzyl-N'-[(2E)-2-[(methylideneamino)methylidene]but-3-enyl]oxamide

N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-N'-benzyl-N'-[(2E)-2-[(methylideneamino)methylidene]but-3-enyl]oxamide (PubChem CID 169111906) has the molecular formula C21H21N7O2 and a molecular weight of 403.45 g/mol. Its IUPAC name is N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-N'-benzyl-N'-[(2E)-2-[(methylideneamino)methylidene]but-3-enyl]oxamide.

Molecular Properties

Compound NameN-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-N'-benzyl-N'-[(2E)-2-[(methylideneamino)methylidene]but-3-enyl]oxamide
PubChem CID169111906
Molecular FormulaC21H21N7O2
Molecular Weight403.45 g/mol
Exact Mass403.18
IUPAC NameN-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-N'-benzyl-N'-[(2E)-2-[(methylideneamino)methylidene]but-3-enyl]oxamide
SMILESC=C/C(=C\N=C)CN(Cc1ccccc1)C(=O)C(=O)Nc1cnc(N)c2cn[nH]c12
InChIInChI=1S/C21H21N7O2/c1-3-14(9-23-2)12-28(13-15-7-5-4-6-8-15)21(30)20(29)26-17-11-24-19(22)16-10-25-27-18(16)17/h3-11H,1-2,12-13H2,(H2,22,24)(H,25,27)(H,26,29)/b14-9+
InChIKeyWIPIKLHLIWRUAQ-NTEUORMPSA-N
XLogP2.28
TPSA129.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-N'-benzyl-N'-[(Z)-2-(dimethylamino)but-2-enyl]oxamide
CID 170197382
N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-N'-[(3-chloro-2-pyridinyl)methyl]-N'-[(4-fluorophenyl)methyl]oxamide
CID 170194740
N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-N'-[(4-fluorophenyl)methyl]-N'-[(3-methyl-2-pyridinyl)methyl]oxamide
CID 169112030
N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-N'-[(3-methyl-2-pyridinyl)methyl]-N'-(pyridin-2-ylmethyl)oxamide
CID 169112133
N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-N'-benzyl-N'-[[6-(trifluoromethyl)-2-pyridinyl]methyl]oxamide;N-[4-amino-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]pyridin-7-yl]-N'-benzyl-N'-[[6-(trifluoromethyl)-2-pyridinyl]methyl]oxamide
CID 174057206
N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)acetamide;N-benzyl-N-[(5-fluoro-3-methyl-2-pyridinyl)methyl]formamide
CID 169111855
N'-benzyl-N-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-N'-(pyridin-3-ylmethyl)oxamide
CID 169111572
N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoacetamide
CID 169114768
N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-2-[(2R,5S)-2-[4-[(dimethylamino)methyl]phenyl]-5-methylpiperidin-1-yl]-2-oxoacetamide
CID 169113098
N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-2-(4-ethyl-5-methyl-2-phenylpiperazin-1-yl)-2-oxoacetamide
CID 169115932
N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-N'-methyl-N'-[1-[5-(trifluoromethyl)-2-pyridinyl]ethyl]oxamide;hydrochloride
CID 174057204
N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-2-[2-[3-[2-(dimethylamino)ethyl]phenyl]-5-methylpiperidin-1-yl]-2-oxoacetamide
CID 169114336

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-N'-benzyl-N'-[(2E)-2-[(methylideneamino)methylidene]but-3-enyl]oxamide?
The IUPAC name of N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-N'-benzyl-N'-[(2E)-2-[(methylideneamino)methylidene]but-3-enyl]oxamide (CID 169111906) is N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-N'-benzyl-N'-[(2E)-2-[(methylideneamino)methylidene]but-3-enyl]oxamide.
What is the SMILES notation for N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-N'-benzyl-N'-[(2E)-2-[(methylideneamino)methylidene]but-3-enyl]oxamide?
The canonical SMILES for N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-N'-benzyl-N'-[(2E)-2-[(methylideneamino)methylidene]but-3-enyl]oxamide is C=C/C(=C\N=C)CN(Cc1ccccc1)C(=O)C(=O)Nc1cnc(N)c2cn[nH]c12.
What is the InChIKey of N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-N'-benzyl-N'-[(2E)-2-[(methylideneamino)methylidene]but-3-enyl]oxamide?
The InChIKey is WIPIKLHLIWRUAQ-NTEUORMPSA-N. The full InChI is InChI=1S/C21H21N7O2/c1-3-14(9-23-2)12-28(13-15-7-5-4-6-8-15)21(30)20(29)26-17-11-24-19(22)16-10-25-27-18(16)17/h3-11H,1-2,12-13H2,(H2,22,24)(H,25,27)(H,26,29)/b14-9+.
What are the key properties of N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-N'-benzyl-N'-[(2E)-2-[(methylideneamino)methylidene]but-3-enyl]oxamide?
N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-N'-benzyl-N'-[(2E)-2-[(methylideneamino)methylidene]but-3-enyl]oxamide has a molecular weight of 403.45 g/mol, XLogP of 2.28, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-N'-benzyl-N'-[(2E)-2-[(methylideneamino)methylidene]but-3-enyl]oxamide is sourced from PubChem (CID 169111906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).