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

C19H25BrN8 — CID 111276137

IUPAC1-[(2-bromophenyl)methyl]-3-ethyl-1-methyl-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine
SMILESCCN/C(=N\CCNc1ncnc2c1cnn2C)N(C)Cc1ccccc1Br
InChIInChI=1S/C19H25BrN8/c1-4-21-19(27(2)12-14-7-5-6-8-16(14)20)23-10-9-22-17-15-11-26-28(3)18(15)25-13-24-17/h5-8,11,13H,4,9-10,12H2,1-3H3,(H,21,23)(H,22,24,25)
InChIKeyVOFSRNBGSHNDKZ-UHFFFAOYSA-N
MW445.37 g/mol
LogP2.64
Rot. Bonds7

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

1-[(2-bromophenyl)methyl]-3-ethyl-1-methyl-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine (PubChem CID 111276137) has the molecular formula C19H25BrN8 and a molecular weight of 445.37 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-3-ethyl-1-methyl-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine.

Molecular Properties

Compound Name1-[(2-bromophenyl)methyl]-3-ethyl-1-methyl-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine
PubChem CID111276137
Molecular FormulaC19H25BrN8
Molecular Weight445.37 g/mol
Exact Mass444.14
IUPAC Name1-[(2-bromophenyl)methyl]-3-ethyl-1-methyl-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine
SMILESCCN/C(=N\CCNc1ncnc2c1cnn2C)N(C)Cc1ccccc1Br
InChIInChI=1S/C19H25BrN8/c1-4-21-19(27(2)12-14-7-5-6-8-16(14)20)23-10-9-22-17-15-11-26-28(3)18(15)25-13-24-17/h5-8,11,13H,4,9-10,12H2,1-3H3,(H,21,23)(H,22,24,25)
InChIKeyVOFSRNBGSHNDKZ-UHFFFAOYSA-N
XLogP2.64
TPSA83.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.37
LogP ≤ 52.64
H-Bond Donors ≤ 52
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'}

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Related Compounds

1-benzyl-3-ethyl-1-methyl-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide
CID 110951751
3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide
CID 111307493
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine
CID 111282391
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide
CID 111293270
N-[2-[[[(2-bromophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111275976
4-benzyl-N-ethyl-N'-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111152553
1-ethyl-3-(5-methylhexan-2-yl)-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine
CID 111204086
1-[(2-bromophenyl)methyl]-3-ethyl-1-methyl-2-(2-methylsulfonylethyl)guanidine
CID 111275835
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide
CID 111865613
N-[2-[[[(2-bromophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide
CID 111276053
N-ethyl-4-methyl-N'-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111211376
1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-propylguanidine;hydroiodide
CID 111101792

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)methyl]-3-ethyl-1-methyl-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine?
The IUPAC name of 1-[(2-bromophenyl)methyl]-3-ethyl-1-methyl-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine (CID 111276137) is 1-[(2-bromophenyl)methyl]-3-ethyl-1-methyl-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine.
What is the SMILES notation for 1-[(2-bromophenyl)methyl]-3-ethyl-1-methyl-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine?
The canonical SMILES for 1-[(2-bromophenyl)methyl]-3-ethyl-1-methyl-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine is CCN/C(=N\CCNc1ncnc2c1cnn2C)N(C)Cc1ccccc1Br.
What is the InChIKey of 1-[(2-bromophenyl)methyl]-3-ethyl-1-methyl-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine?
The InChIKey is VOFSRNBGSHNDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrN8/c1-4-21-19(27(2)12-14-7-5-6-8-16(14)20)23-10-9-22-17-15-11-26-28(3)18(15)25-13-24-17/h5-8,11,13H,4,9-10,12H2,1-3H3,(H,21,23)(H,22,24,25).
What are the key properties of 1-[(2-bromophenyl)methyl]-3-ethyl-1-methyl-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine?
1-[(2-bromophenyl)methyl]-3-ethyl-1-methyl-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine has a molecular weight of 445.37 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)methyl]-3-ethyl-1-methyl-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine is sourced from PubChem (CID 111276137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).