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

C19H23N7O — CID 57324118

IUPAC4-[[ethyl-(N'-ethylcarbamimidoyl)amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide
SMILESCC/N=C(\N)N(CC)Cc1ccc(C(=O)Nc2ccnc3[nH]ncc23)cc1
InChIInChI=1S/C19H23N7O/c1-3-21-19(20)26(4-2)12-13-5-7-14(8-6-13)18(27)24-16-9-10-22-17-15(16)11-23-25-17/h5-11H,3-4,12H2,1-2H3,(H2,20,21)(H2,22,23,24,25,27)
InChIKeyJCVODXRVOGBJKN-UHFFFAOYSA-N
MW365.44 g/mol
LogP2.37
Rot. Bonds6

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

4-[[ethyl-(N'-ethylcarbamimidoyl)amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide (PubChem CID 57324118) has the molecular formula C19H23N7O and a molecular weight of 365.44 g/mol. Its IUPAC name is 4-[[ethyl-(N'-ethylcarbamimidoyl)amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide.

Molecular Properties

Compound Name4-[[ethyl-(N'-ethylcarbamimidoyl)amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide
PubChem CID57324118
Molecular FormulaC19H23N7O
Molecular Weight365.44 g/mol
Exact Mass365.20
IUPAC Name4-[[ethyl-(N'-ethylcarbamimidoyl)amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide
SMILESCC/N=C(\N)N(CC)Cc1ccc(C(=O)Nc2ccnc3[nH]ncc23)cc1
InChIInChI=1S/C19H23N7O/c1-3-21-19(20)26(4-2)12-13-5-7-14(8-6-13)18(27)24-16-9-10-22-17-15(16)11-23-25-17/h5-11H,3-4,12H2,1-2H3,(H2,20,21)(H2,22,23,24,25,27)
InChIKeyJCVODXRVOGBJKN-UHFFFAOYSA-N
XLogP2.37
TPSA112.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 52.37
H-Bond Donors ≤ 53
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

4-[[[amino(ethylamino)methylidene]amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide
CID 22120634
4-[(diaminomethylideneamino)methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide;hydrate;dihydrochloride
CID 22120499
4-(2-aminoethyl)-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide
CID 70270729
4-(2-aminoethyl)-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide;dihydrochloride
CID 70270728
4-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide
CID 22120519
N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-4-[(pyrimidin-2-ylamino)methyl]benzamide
CID 22120458
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
(3R)-3-amino-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2,3-dihydro-1-benzothiophene-6-carboxamide
CID 69047662
4-[1-amino-2-(benzylamino)-2-oxoethyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide
CID 15982632
4-[(diaminomethylideneamino)methyl]-3-nitro-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide;hydrate;dihydrobromide
CID 22120479

Frequently Asked Questions

What is the IUPAC name of 4-[[ethyl-(N'-ethylcarbamimidoyl)amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide?
The IUPAC name of 4-[[ethyl-(N'-ethylcarbamimidoyl)amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide (CID 57324118) is 4-[[ethyl-(N'-ethylcarbamimidoyl)amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide.
What is the SMILES notation for 4-[[ethyl-(N'-ethylcarbamimidoyl)amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide?
The canonical SMILES for 4-[[ethyl-(N'-ethylcarbamimidoyl)amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide is CC/N=C(\N)N(CC)Cc1ccc(C(=O)Nc2ccnc3[nH]ncc23)cc1.
What is the InChIKey of 4-[[ethyl-(N'-ethylcarbamimidoyl)amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide?
The InChIKey is JCVODXRVOGBJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O/c1-3-21-19(20)26(4-2)12-13-5-7-14(8-6-13)18(27)24-16-9-10-22-17-15(16)11-23-25-17/h5-11H,3-4,12H2,1-2H3,(H2,20,21)(H2,22,23,24,25,27).
What are the key properties of 4-[[ethyl-(N'-ethylcarbamimidoyl)amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide?
4-[[ethyl-(N'-ethylcarbamimidoyl)amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide has a molecular weight of 365.44 g/mol, XLogP of 2.37, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[ethyl-(N'-ethylcarbamimidoyl)amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide is sourced from PubChem (CID 57324118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).