1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine

C21H26N8O — CID 111602683

IUPAC1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine
SMILESCCN/C(=N\Cc1oc2ccccc2c1C)NCCNc1ncnc2c1cnn2C
InChIInChI=1S/C21H26N8O/c1-4-22-21(25-12-18-14(2)15-7-5-6-8-17(15)30-18)24-10-9-23-19-16-11-28-29(3)20(16)27-13-26-19/h5-8,11,13H,4,9-10,12H2,1-3H3,(H2,22,24,25)(H,23,26,27)
InChIKeyJIOSGELYOBUBDU-UHFFFAOYSA-N
MW406.49 g/mol
LogP2.59
Rot. Bonds7

About 1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine

1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine (PubChem CID 111602683) has the molecular formula C21H26N8O and a molecular weight of 406.49 g/mol. Its IUPAC name is 1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine
PubChem CID111602683
Molecular FormulaC21H26N8O
Molecular Weight406.49 g/mol
Exact Mass406.22
IUPAC Name1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine
SMILESCCN/C(=N\Cc1oc2ccccc2c1C)NCCNc1ncnc2c1cnn2C
InChIInChI=1S/C21H26N8O/c1-4-22-21(25-12-18-14(2)15-7-5-6-8-17(15)30-18)24-10-9-23-19-16-11-28-29(3)20(16)27-13-26-19/h5-8,11,13H,4,9-10,12H2,1-3H3,(H2,22,24,25)(H,23,26,27)
InChIKeyJIOSGELYOBUBDU-UHFFFAOYSA-N
XLogP2.59
TPSA105.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111259259
1-ethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111898362
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide
CID 111174337
1-ethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111551919
1-ethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111893205
1-ethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111016052
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide
CID 111865613
1-ethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111411670
1-ethyl-2-hexyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine
CID 111160997
1-ethyl-2-[2-(2-methylphenoxy)propyl]-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide
CID 111687193
2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine
CID 111325154
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
CID 111603544

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine (CID 111602683) is 1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine is CCN/C(=N\Cc1oc2ccccc2c1C)NCCNc1ncnc2c1cnn2C.
What is the InChIKey of 1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine?
The InChIKey is JIOSGELYOBUBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N8O/c1-4-22-21(25-12-18-14(2)15-7-5-6-8-17(15)30-18)24-10-9-23-19-16-11-28-29(3)20(16)27-13-26-19/h5-8,11,13H,4,9-10,12H2,1-3H3,(H2,22,24,25)(H,23,26,27).
What are the key properties of 1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine?
1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine has a molecular weight of 406.49 g/mol, XLogP of 2.59, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine is sourced from PubChem (CID 111602683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).