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

C12H21IN8 — CID 111101792

IUPAC1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-propylguanidine;hydroiodide
SMILESCCC/N=C(\N)NCCNc1ncnc2c1cnn2C.I
InChIInChI=1S/C12H20N8.HI/c1-3-4-15-12(13)16-6-5-14-10-9-7-19-20(2)11(9)18-8-17-10;/h7-8H,3-6H2,1-2H3,(H3,13,15,16)(H,14,17,18);1H
InChIKeyKHMUYJHXWJYJAF-UHFFFAOYSA-N
MW404.26 g/mol
LogP0.71
Rot. Bonds6

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

1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-propylguanidine;hydroiodide (PubChem CID 111101792) has the molecular formula C12H21IN8 and a molecular weight of 404.26 g/mol. Its IUPAC name is 1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-propylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-propylguanidine;hydroiodide
PubChem CID111101792
Molecular FormulaC12H21IN8
Molecular Weight404.26 g/mol
Exact Mass404.09
IUPAC Name1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-propylguanidine;hydroiodide
SMILESCCC/N=C(\N)NCCNc1ncnc2c1cnn2C.I
InChIInChI=1S/C12H20N8.HI/c1-3-4-15-12(13)16-6-5-14-10-9-7-19-20(2)11(9)18-8-17-10;/h7-8H,3-6H2,1-2H3,(H3,13,15,16)(H,14,17,18);1H
InChIKeyKHMUYJHXWJYJAF-UHFFFAOYSA-N
XLogP0.71
TPSA106.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.26
LogP ≤ 50.71
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-tert-butyl-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine
CID 111101803
1-ethyl-2-hexyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine
CID 111160997
N'-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-azabicyclo[3.1.0]hexane-3-carboximidamide
CID 166282825
1-ethyl-2-(2-ethylhexyl)-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide
CID 111127708
2-methyl-1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474986
2-methyl-1-(4-methylpentyl)-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide
CID 111942996
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
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-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111898362
1-ethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111259259
1-benzyl-3-ethyl-1-methyl-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide
CID 110951751

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-propylguanidine;hydroiodide?
The IUPAC name of 1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-propylguanidine;hydroiodide (CID 111101792) is 1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-propylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-propylguanidine;hydroiodide?
The canonical SMILES for 1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-propylguanidine;hydroiodide is CCC/N=C(\N)NCCNc1ncnc2c1cnn2C.I.
What is the InChIKey of 1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-propylguanidine;hydroiodide?
The InChIKey is KHMUYJHXWJYJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N8.HI/c1-3-4-15-12(13)16-6-5-14-10-9-7-19-20(2)11(9)18-8-17-10;/h7-8H,3-6H2,1-2H3,(H3,13,15,16)(H,14,17,18);1H.
What are the key properties of 1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-propylguanidine;hydroiodide?
1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-propylguanidine;hydroiodide has a molecular weight of 404.26 g/mol, XLogP of 0.71, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-propylguanidine;hydroiodide is sourced from PubChem (CID 111101792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).