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

C13H20F3IN8 — CID 109474986

IUPAC2-methyl-1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCNc1ncnc2c1cnn2C)NCCC(F)(F)F.I
InChIInChI=1S/C13H19F3N8.HI/c1-17-12(19-4-3-13(14,15)16)20-6-5-18-10-9-7-23-24(2)11(9)22-8-21-10;/h7-8H,3-6H2,1-2H3,(H2,17,19,20)(H,18,21,22);1H
InChIKeyIEEPWZRJPCSTLW-UHFFFAOYSA-N
MW472.26 g/mol
LogP1.51
Rot. Bonds6

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

2-methyl-1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109474986) has the molecular formula C13H20F3IN8 and a molecular weight of 472.26 g/mol. Its IUPAC name is 2-methyl-1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109474986
Molecular FormulaC13H20F3IN8
Molecular Weight472.26 g/mol
Exact Mass472.08
IUPAC Name2-methyl-1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCNc1ncnc2c1cnn2C)NCCC(F)(F)F.I
InChIInChI=1S/C13H19F3N8.HI/c1-17-12(19-4-3-13(14,15)16)20-6-5-18-10-9-7-23-24(2)11(9)22-8-21-10;/h7-8H,3-6H2,1-2H3,(H2,17,19,20)(H,18,21,22);1H
InChIKeyIEEPWZRJPCSTLW-UHFFFAOYSA-N
XLogP1.51
TPSA92.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.26
LogP ≤ 51.51
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

2-methyl-1-(4-methylpentyl)-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide
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N-tert-butyl-2-[[N'-methyl-N-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]carbamimidoyl]amino]acetamide
CID 111384421
1-(3-butoxypropyl)-2-methyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine
CID 111240365
2-methyl-1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111898224
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide
CID 111171522
2-methyl-1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111933221
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine
CID 111938067
2-methyl-1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703655
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide
CID 111888316
2-methyl-1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111530246
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine
CID 111589348
2,2-dimethyl-4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoic acid
CID 114285536

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109474986) is 2-methyl-1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is C/N=C(/NCCNc1ncnc2c1cnn2C)NCCC(F)(F)F.I.
What is the InChIKey of 2-methyl-1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is IEEPWZRJPCSTLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N8.HI/c1-17-12(19-4-3-13(14,15)16)20-6-5-18-10-9-7-23-24(2)11(9)22-8-21-10;/h7-8H,3-6H2,1-2H3,(H2,17,19,20)(H,18,21,22);1H.
What are the key properties of 2-methyl-1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
2-methyl-1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 472.26 g/mol, XLogP of 1.51, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109474986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).