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

C19H27IN8 — CID 110951751

IUPAC1-benzyl-3-ethyl-1-methyl-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCNc1ncnc2c1cnn2C)N(C)Cc1ccccc1.I
InChIInChI=1S/C19H26N8.HI/c1-4-20-19(26(2)13-15-8-6-5-7-9-15)22-11-10-21-17-16-12-25-27(3)18(16)24-14-23-17;/h5-9,12,14H,4,10-11,13H2,1-3H3,(H,20,22)(H,21,23,24);1H
InChIKeyFZVQTDQFIVPHAE-UHFFFAOYSA-N
MW494.39 g/mol
LogP2.49
Rot. Bonds7

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

1-benzyl-3-ethyl-1-methyl-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide (PubChem CID 110951751) has the molecular formula C19H27IN8 and a molecular weight of 494.39 g/mol. Its IUPAC name is 1-benzyl-3-ethyl-1-methyl-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-benzyl-3-ethyl-1-methyl-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide
PubChem CID110951751
Molecular FormulaC19H27IN8
Molecular Weight494.39 g/mol
Exact Mass494.14
IUPAC Name1-benzyl-3-ethyl-1-methyl-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCNc1ncnc2c1cnn2C)N(C)Cc1ccccc1.I
InChIInChI=1S/C19H26N8.HI/c1-4-20-19(26(2)13-15-8-6-5-7-9-15)22-11-10-21-17-16-12-25-27(3)18(16)24-14-23-17;/h5-9,12,14H,4,10-11,13H2,1-3H3,(H,20,22)(H,21,23,24);1H
InChIKeyFZVQTDQFIVPHAE-UHFFFAOYSA-N
XLogP2.49
TPSA83.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.39
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide
CID 111307493
1-[(2-bromophenyl)methyl]-3-ethyl-1-methyl-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine
CID 111276137
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide
CID 111293270
4-benzyl-N-ethyl-N'-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111152553
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine
CID 111282391
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-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-propylguanidine;hydroiodide
CID 111101792
N-ethyl-4-methyl-N'-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111211376
1-(2-methoxyphenyl)-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide
CID 111101780
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-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111411670

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-ethyl-1-methyl-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide?
The IUPAC name of 1-benzyl-3-ethyl-1-methyl-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide (CID 110951751) is 1-benzyl-3-ethyl-1-methyl-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-benzyl-3-ethyl-1-methyl-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-benzyl-3-ethyl-1-methyl-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide is CCN/C(=N\CCNc1ncnc2c1cnn2C)N(C)Cc1ccccc1.I.
What is the InChIKey of 1-benzyl-3-ethyl-1-methyl-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide?
The InChIKey is FZVQTDQFIVPHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N8.HI/c1-4-20-19(26(2)13-15-8-6-5-7-9-15)22-11-10-21-17-16-12-25-27(3)18(16)24-14-23-17;/h5-9,12,14H,4,10-11,13H2,1-3H3,(H,20,22)(H,21,23,24);1H.
What are the key properties of 1-benzyl-3-ethyl-1-methyl-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide?
1-benzyl-3-ethyl-1-methyl-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide has a molecular weight of 494.39 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-ethyl-1-methyl-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 110951751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).