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

C16H21F3IN9S — CID 111688259

IUPAC2-methyl-1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCNc1ncnc2c1cnn2C)NCCc1nc(C(F)(F)F)cs1.I
InChIInChI=1S/C16H20F3N9S.HI/c1-20-15(22-4-3-12-27-11(8-29-12)16(17,18)19)23-6-5-21-13-10-7-26-28(2)14(10)25-9-24-13;/h7-9H,3-6H2,1-2H3,(H2,20,22,23)(H,21,24,25);1H
InChIKeyGBJOXFSJHRALSL-UHFFFAOYSA-N
MW555.37 g/mol
LogP2.28
Rot. Bonds7

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

2-methyl-1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide (PubChem CID 111688259) has the molecular formula C16H21F3IN9S and a molecular weight of 555.37 g/mol. Its IUPAC name is 2-methyl-1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
PubChem CID111688259
Molecular FormulaC16H21F3IN9S
Molecular Weight555.37 g/mol
Exact Mass555.06
IUPAC Name2-methyl-1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCNc1ncnc2c1cnn2C)NCCc1nc(C(F)(F)F)cs1.I
InChIInChI=1S/C16H20F3N9S.HI/c1-20-15(22-4-3-12-27-11(8-29-12)16(17,18)19)23-6-5-21-13-10-7-26-28(2)14(10)25-9-24-13;/h7-9H,3-6H2,1-2H3,(H2,20,22,23)(H,21,24,25);1H
InChIKeyGBJOXFSJHRALSL-UHFFFAOYSA-N
XLogP2.28
TPSA104.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.37
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide (CID 111688259) is 2-methyl-1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide is C/N=C(/NCCNc1ncnc2c1cnn2C)NCCc1nc(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-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?
The InChIKey is GBJOXFSJHRALSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N9S.HI/c1-20-15(22-4-3-12-27-11(8-29-12)16(17,18)19)23-6-5-21-13-10-7-26-28(2)14(10)25-9-24-13;/h7-9H,3-6H2,1-2H3,(H2,20,22,23)(H,21,24,25);1H.
What are the key properties of 2-methyl-1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?
2-methyl-1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide has a molecular weight of 555.37 g/mol, XLogP of 2.28, 7 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-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111688259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).