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

C19H35IN8 — CID 111127708

IUPAC1-ethyl-2-(2-ethylhexyl)-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide
SMILESCCCCC(CC)C/N=C(\NCC)NCCNc1ncnc2c1cnn2C.I
InChIInChI=1S/C19H34N8.HI/c1-5-8-9-15(6-2)12-23-19(20-7-3)22-11-10-21-17-16-13-26-27(4)18(16)25-14-24-17;/h13-15H,5-12H2,1-4H3,(H2,20,22,23)(H,21,24,25);1H
InChIKeyOWTSRBVYQPDQCK-UHFFFAOYSA-N
MW502.45 g/mol
LogP3.16
Rot. Bonds11

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

1-ethyl-2-(2-ethylhexyl)-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide (PubChem CID 111127708) has the molecular formula C19H35IN8 and a molecular weight of 502.45 g/mol. Its IUPAC name is 1-ethyl-2-(2-ethylhexyl)-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(2-ethylhexyl)-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide
PubChem CID111127708
Molecular FormulaC19H35IN8
Molecular Weight502.45 g/mol
Exact Mass502.20
IUPAC Name1-ethyl-2-(2-ethylhexyl)-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide
SMILESCCCCC(CC)C/N=C(\NCC)NCCNc1ncnc2c1cnn2C.I
InChIInChI=1S/C19H34N8.HI/c1-5-8-9-15(6-2)12-23-19(20-7-3)22-11-10-21-17-16-13-26-27(4)18(16)25-14-24-17;/h13-15H,5-12H2,1-4H3,(H2,20,22,23)(H,21,24,25);1H
InChIKeyOWTSRBVYQPDQCK-UHFFFAOYSA-N
XLogP3.16
TPSA92.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.45
LogP ≤ 53.16
H-Bond Donors ≤ 53
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

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-[(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-methyl-1-(4-methylpentyl)-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide
CID 111942996
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
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-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111893205
1-ethyl-3-(5-methylhexan-2-yl)-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine
CID 111204086
1-(3-butoxypropyl)-2-methyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine
CID 111240365

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-ethylhexyl)-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(2-ethylhexyl)-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide (CID 111127708) is 1-ethyl-2-(2-ethylhexyl)-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(2-ethylhexyl)-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(2-ethylhexyl)-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide is CCCCC(CC)C/N=C(\NCC)NCCNc1ncnc2c1cnn2C.I.
What is the InChIKey of 1-ethyl-2-(2-ethylhexyl)-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide?
The InChIKey is OWTSRBVYQPDQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N8.HI/c1-5-8-9-15(6-2)12-23-19(20-7-3)22-11-10-21-17-16-13-26-27(4)18(16)25-14-24-17;/h13-15H,5-12H2,1-4H3,(H2,20,22,23)(H,21,24,25);1H.
What are the key properties of 1-ethyl-2-(2-ethylhexyl)-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide?
1-ethyl-2-(2-ethylhexyl)-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide has a molecular weight of 502.45 g/mol, XLogP of 3.16, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-ethylhexyl)-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111127708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).