2-methyl-1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide

C16H23IN8S — CID 111898224

IUPAC2-methyl-1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCNc1ncnc2c1cnn2C)NCc1ccc(C)s1.I
InChIInChI=1S/C16H22N8S.HI/c1-11-4-5-12(25-11)8-20-16(17-2)19-7-6-18-14-13-9-23-24(3)15(13)22-10-21-14;/h4-5,9-10H,6-8H2,1-3H3,(H2,17,19,20)(H,18,21,22);1H
InChIKeySPSRGKVTLNBKPI-UHFFFAOYSA-N
MW486.39 g/mol
LogP2.13
Rot. Bonds6

About 2-methyl-1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide

2-methyl-1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111898224) has the molecular formula C16H23IN8S and a molecular weight of 486.39 g/mol. Its IUPAC name is 2-methyl-1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
PubChem CID111898224
Molecular FormulaC16H23IN8S
Molecular Weight486.39 g/mol
Exact Mass486.08
IUPAC Name2-methyl-1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCNc1ncnc2c1cnn2C)NCc1ccc(C)s1.I
InChIInChI=1S/C16H22N8S.HI/c1-11-4-5-12(25-11)8-20-16(17-2)19-7-6-18-14-13-9-23-24(3)15(13)22-10-21-14;/h4-5,9-10H,6-8H2,1-3H3,(H2,17,19,20)(H,18,21,22);1H
InChIKeySPSRGKVTLNBKPI-UHFFFAOYSA-N
XLogP2.13
TPSA92.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.39
LogP ≤ 52.13
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-ethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111898362
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-(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-[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
2-methyl-1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703655
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
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine
CID 111589348
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
1-ethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111259259

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide (CID 111898224) is 2-methyl-1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide is C/N=C(/NCCNc1ncnc2c1cnn2C)NCc1ccc(C)s1.I.
What is the InChIKey of 2-methyl-1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is SPSRGKVTLNBKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N8S.HI/c1-11-4-5-12(25-11)8-20-16(17-2)19-7-6-18-14-13-9-23-24(3)15(13)22-10-21-14;/h4-5,9-10H,6-8H2,1-3H3,(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-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
2-methyl-1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 486.39 g/mol, XLogP of 2.13, 6 rotatable bonds, 3 hydrogen bond donors, and 7 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-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111898224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).