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

C16H21IN8O — CID 111101780

IUPAC1-(2-methoxyphenyl)-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide
SMILESCOc1ccccc1N/C(N)=N/CCNc1ncnc2c1cnn2C.I
InChIInChI=1S/C16H20N8O.HI/c1-24-15-11(9-22-24)14(20-10-21-15)18-7-8-19-16(17)23-12-5-3-4-6-13(12)25-2;/h3-6,9-10H,7-8H2,1-2H3,(H3,17,19,23)(H,18,20,21);1H
InChIKeyXBRQTRMNTDXIIN-UHFFFAOYSA-N
MW468.30 g/mol
LogP1.83
Rot. Bonds6

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

1-(2-methoxyphenyl)-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide (PubChem CID 111101780) has the molecular formula C16H21IN8O and a molecular weight of 468.30 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide
PubChem CID111101780
Molecular FormulaC16H21IN8O
Molecular Weight468.30 g/mol
Exact Mass468.09
IUPAC Name1-(2-methoxyphenyl)-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide
SMILESCOc1ccccc1N/C(N)=N/CCNc1ncnc2c1cnn2C.I
InChIInChI=1S/C16H20N8O.HI/c1-24-15-11(9-22-24)14(20-10-21-15)18-7-8-19-16(17)23-12-5-3-4-6-13(12)25-2;/h3-6,9-10H,7-8H2,1-2H3,(H3,17,19,23)(H,18,20,21);1H
InChIKeyXBRQTRMNTDXIIN-UHFFFAOYSA-N
XLogP1.83
TPSA115.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.30
LogP ≤ 51.83
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-tert-butyl-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine
CID 111101803
1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-propylguanidine;hydroiodide
CID 111101792
1-(2-methoxyphenyl)-2-propylguanidine
CID 62381067
N-[(2-chloro-6-methoxyphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 103292863
1-(2-methoxyphenyl)-2-[2-(2-nitroanilino)ethyl]guanidine
CID 111034253
2-[2-(4-methoxyphenoxy)ethyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111036195
1-ethyl-3-(5-methylhexan-2-yl)-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine
CID 111204086
2-[3-(dimethylamino)propyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111023855
2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-(2-methoxyphenyl)guanidine
CID 111822220
3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide
CID 111307493
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-2-[2-(2-methylphenoxy)propyl]-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide
CID 111687193

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(2-methoxyphenyl)-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide (CID 111101780) is 1-(2-methoxyphenyl)-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2-methoxyphenyl)-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2-methoxyphenyl)-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide is COc1ccccc1N/C(N)=N/CCNc1ncnc2c1cnn2C.I.
What is the InChIKey of 1-(2-methoxyphenyl)-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide?
The InChIKey is XBRQTRMNTDXIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N8O.HI/c1-24-15-11(9-22-24)14(20-10-21-15)18-7-8-19-16(17)23-12-5-3-4-6-13(12)25-2;/h3-6,9-10H,7-8H2,1-2H3,(H3,17,19,23)(H,18,20,21);1H.
What are the key properties of 1-(2-methoxyphenyl)-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide?
1-(2-methoxyphenyl)-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide has a molecular weight of 468.30 g/mol, XLogP of 1.83, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111101780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).