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

C15H19F3IN9S — CID 111616598

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

2-methyl-1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide (PubChem CID 111616598) has the molecular formula C15H19F3IN9S and a molecular weight of 541.35 g/mol. Its IUPAC name is 2-methyl-1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
• PubChem CID: 111616598
• Molecular Formula: C15H19F3IN9S
• Molecular Weight: 541.35 g/mol
• Exact Mass: 541.05
• IUPAC Name: 2-methyl-1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCCNc1ncnc2c1cnn2C)NCc1nc(C(F)(F)F)cs1.I
• InChI: InChI=1S/C15H18F3N9S.HI/c1-19-14(22-6-11-26-10(7-28-11)15(16,17)18)21-4-3-20-12-9-5-25-27(2)13(9)24-8-23-12;/h5,7-8H,3-4,6H2,1-2H3,(H2,19,21,22)(H,20,23,24);1H
• InChIKey: PZJGAQNBRBGRTQ-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 104.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.35
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide (CID 111616598) is 2-methyl-1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-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-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide is C/N=C(/NCCNc1ncnc2c1cnn2C)NCc1nc(C(F)(F)F)cs1.I.

What is the InChIKey of 2-methyl-1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?

The InChIKey is PZJGAQNBRBGRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N9S.HI/c1-19-14(22-6-11-26-10(7-28-11)15(16,17)18)21-4-3-20-12-9-5-25-27(2)13(9)24-8-23-12;/h5,7-8H,3-4,6H2,1-2H3,(H2,19,21,22)(H,20,23,24);1H.

What are the key properties of 2-methyl-1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?

2-methyl-1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide has a molecular weight of 541.35 g/mol, XLogP of 2.23, 6 rotatable bonds, 3 hydrogen bond donors, and 8 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-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111616598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).