2-azido-4-[(1R)-1-(diaminomethylideneamino)ethyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide

C16H16N10O — CID 57284338

IUPAC2-azido-4-[(1R)-1-(diaminomethylideneamino)ethyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide
SMILESC[C@@H](N=C(N)N)c1ccc(C(=O)Nc2ccnc3[nH]ncc23)c(N=[N+]=[N-])c1
InChIInChI=1S/C16H16N10O/c1-8(22-16(17)18)9-2-3-10(13(6-9)24-26-19)15(27)23-12-4-5-20-14-11(12)7-21-25-14/h2-8H,1H3,(H4,17,18,22)(H2,20,21,23,25,27)/t8-/m1/s1
InChIKeyJJIWAHVFRQHVDS-MRVPVSSYSA-N
MW364.37 g/mol
LogP2.49
Rot. Bonds5

About 2-azido-4-[(1R)-1-(diaminomethylideneamino)ethyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide

2-azido-4-[(1R)-1-(diaminomethylideneamino)ethyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide (PubChem CID 57284338) has the molecular formula C16H16N10O and a molecular weight of 364.37 g/mol. Its IUPAC name is 2-azido-4-[(1R)-1-(diaminomethylideneamino)ethyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide.

Molecular Properties

Compound Name2-azido-4-[(1R)-1-(diaminomethylideneamino)ethyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide
PubChem CID57284338
Molecular FormulaC16H16N10O
Molecular Weight364.37 g/mol
Exact Mass364.15
IUPAC Name2-azido-4-[(1R)-1-(diaminomethylideneamino)ethyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide
SMILESC[C@@H](N=C(N)N)c1ccc(C(=O)Nc2ccnc3[nH]ncc23)c(N=[N+]=[N-])c1
InChIInChI=1S/C16H16N10O/c1-8(22-16(17)18)9-2-3-10(13(6-9)24-26-19)15(27)23-12-4-5-20-14-11(12)7-21-25-14/h2-8H,1H3,(H4,17,18,22)(H2,20,21,23,25,27)/t8-/m1/s1
InChIKeyJJIWAHVFRQHVDS-MRVPVSSYSA-N
XLogP2.49
TPSA183.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.37
LogP ≤ 52.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-(1-aminoethyl)-2-methyl-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide
CID 22120471
4-(1-aminoethyl)-2-nitro-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide;hydrate;dihydrobromide
CID 22120534
4-[(diaminomethylideneamino)methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide;hydrate;dihydrochloride
CID 22120499
4-(1-amino-2-hydroxyethyl)-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide;dihydrobromide
CID 142654986
4-[1-(1H-imidazol-2-yl)ethyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide
CID 22120587
4-(aminomethyl)-3,5-dimethyl-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide
CID 22120510
4-[[[amino(ethylamino)methylidene]amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide
CID 22120634
4-[(1R)-1-aminoethyl]-3-cyano-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide
CID 54159456
4-[(diaminomethylideneamino)methyl]-3-nitro-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide;hydrate;dihydrobromide
CID 22120479
(4R)-4-amino-6-methyl-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-3,4-dihydro-2H-thiochromene-7-carboxamide
CID 69046895
4-[[ethyl-(N'-ethylcarbamimidoyl)amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide
CID 57324118
4-(2-aminoethyl)-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide
CID 70270729

Frequently Asked Questions

What is the IUPAC name of 2-azido-4-[(1R)-1-(diaminomethylideneamino)ethyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide?
The IUPAC name of 2-azido-4-[(1R)-1-(diaminomethylideneamino)ethyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide (CID 57284338) is 2-azido-4-[(1R)-1-(diaminomethylideneamino)ethyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide.
What is the SMILES notation for 2-azido-4-[(1R)-1-(diaminomethylideneamino)ethyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide?
The canonical SMILES for 2-azido-4-[(1R)-1-(diaminomethylideneamino)ethyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide is C[C@@H](N=C(N)N)c1ccc(C(=O)Nc2ccnc3[nH]ncc23)c(N=[N+]=[N-])c1.
What is the InChIKey of 2-azido-4-[(1R)-1-(diaminomethylideneamino)ethyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide?
The InChIKey is JJIWAHVFRQHVDS-MRVPVSSYSA-N. The full InChI is InChI=1S/C16H16N10O/c1-8(22-16(17)18)9-2-3-10(13(6-9)24-26-19)15(27)23-12-4-5-20-14-11(12)7-21-25-14/h2-8H,1H3,(H4,17,18,22)(H2,20,21,23,25,27)/t8-/m1/s1.
What are the key properties of 2-azido-4-[(1R)-1-(diaminomethylideneamino)ethyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide?
2-azido-4-[(1R)-1-(diaminomethylideneamino)ethyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide has a molecular weight of 364.37 g/mol, XLogP of 2.49, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-4-[(1R)-1-(diaminomethylideneamino)ethyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide is sourced from PubChem (CID 57284338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).