4-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide

C17H19N7O — CID 22120519

IUPAC4-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide
SMILESC/N=C(\NC)NCc1ccc(C(=O)Nc2ccnc3[nH]ncc23)cc1
InChIInChI=1S/C17H19N7O/c1-18-17(19-2)21-9-11-3-5-12(6-4-11)16(25)23-14-7-8-20-15-13(14)10-22-24-15/h3-8,10H,9H2,1-2H3,(H2,18,19,21)(H2,20,22,23,24,25)
InChIKeyXIILTIPNNFJESW-UHFFFAOYSA-N
MW337.39 g/mol
LogP1.50
Rot. Bonds4

About 4-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide

4-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide (PubChem CID 22120519) has the molecular formula C17H19N7O and a molecular weight of 337.39 g/mol. Its IUPAC name is 4-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide.

Molecular Properties

Compound Name4-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide
PubChem CID22120519
Molecular FormulaC17H19N7O
Molecular Weight337.39 g/mol
Exact Mass337.17
IUPAC Name4-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide
SMILESC/N=C(\NC)NCc1ccc(C(=O)Nc2ccnc3[nH]ncc23)cc1
InChIInChI=1S/C17H19N7O/c1-18-17(19-2)21-9-11-3-5-12(6-4-11)16(25)23-14-7-8-20-15-13(14)10-22-24-15/h3-8,10H,9H2,1-2H3,(H2,18,19,21)(H2,20,22,23,24,25)
InChIKeyXIILTIPNNFJESW-UHFFFAOYSA-N
XLogP1.50
TPSA107.09 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 51.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-4-[(pyrimidin-2-ylamino)methyl]benzamide
CID 22120458
4-(2-aminoethyl)-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide
CID 70270729
4-[[[amino(ethylamino)methylidene]amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide
CID 22120634
4-(2-aminoethyl)-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide;dihydrochloride
CID 70270728
4-[(diaminomethylideneamino)methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide;hydrate;dihydrochloride
CID 22120499
4-[1-amino-2-(benzylamino)-2-oxoethyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide
CID 15982632
4-[[ethyl-(N'-ethylcarbamimidoyl)amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide
CID 57324118
4-(1-amino-2-hydroxyethyl)-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide;dihydrobromide
CID 142654986
4-nitro-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide
CID 76849006
4-(aminomethyl)-3,5-dimethyl-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide
CID 22120510
4-[1-(1H-imidazol-2-yl)ethyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide
CID 22120587
4-[(1R)-1-aminoethyl]-3-cyano-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide
CID 54159456

Frequently Asked Questions

What is the IUPAC name of 4-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide?
The IUPAC name of 4-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide (CID 22120519) is 4-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide.
What is the SMILES notation for 4-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide?
The canonical SMILES for 4-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide is C/N=C(\NC)NCc1ccc(C(=O)Nc2ccnc3[nH]ncc23)cc1.
What is the InChIKey of 4-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide?
The InChIKey is XIILTIPNNFJESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N7O/c1-18-17(19-2)21-9-11-3-5-12(6-4-11)16(25)23-14-7-8-20-15-13(14)10-22-24-15/h3-8,10H,9H2,1-2H3,(H2,18,19,21)(H2,20,22,23,24,25).
What are the key properties of 4-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide?
4-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide has a molecular weight of 337.39 g/mol, XLogP of 1.50, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide is sourced from PubChem (CID 22120519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).