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

C19H30N8 — CID 111209194

IUPAC2-[2-(cyclohexen-1-yl)ethyl]-1-ethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine
SMILESCCN/C(=N\CCC1=CCCCC1)NCCNc1ncnc2c1cnn2C
InChIInChI=1S/C19H30N8/c1-3-20-19(22-10-9-15-7-5-4-6-8-15)23-12-11-21-17-16-13-26-27(2)18(16)25-14-24-17/h7,13-14H,3-6,8-12H2,1-2H3,(H2,20,22,23)(H,21,24,25)
InChIKeyDGADQHRHDMKMGX-UHFFFAOYSA-N
MW370.51 g/mol
LogP2.22
Rot. Bonds8

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

2-[2-(cyclohexen-1-yl)ethyl]-1-ethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine (PubChem CID 111209194) has the molecular formula C19H30N8 and a molecular weight of 370.51 g/mol. Its IUPAC name is 2-[2-(cyclohexen-1-yl)ethyl]-1-ethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine.

Molecular Properties

Compound Name2-[2-(cyclohexen-1-yl)ethyl]-1-ethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine
PubChem CID111209194
Molecular FormulaC19H30N8
Molecular Weight370.51 g/mol
Exact Mass370.26
IUPAC Name2-[2-(cyclohexen-1-yl)ethyl]-1-ethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine
SMILESCCN/C(=N\CCC1=CCCCC1)NCCNc1ncnc2c1cnn2C
InChIInChI=1S/C19H30N8/c1-3-20-19(22-10-9-15-7-5-4-6-8-15)23-12-11-21-17-16-13-26-27(2)18(16)25-14-24-17/h7,13-14H,3-6,8-12H2,1-2H3,(H2,20,22,23)(H,21,24,25)
InChIKeyDGADQHRHDMKMGX-UHFFFAOYSA-N
XLogP2.22
TPSA92.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.51
LogP ≤ 52.22
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine
CID 111325154
1-ethyl-2-hexyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine
CID 111160997
1-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine
CID 111371093
3-[2-[[ethylamino-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethylamino]methylidene]amino]ethyl]-N-methylbenzamide
CID 111633175
1-ethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111259259
1-ethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111411670
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide
CID 111174337
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-ethyl-2-(2-ethylhexyl)-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide
CID 111127708
1-ethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111893205
1-ethyl-3-(5-methylhexan-2-yl)-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine
CID 111204086
1-ethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111551919

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclohexen-1-yl)ethyl]-1-ethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine?
The IUPAC name of 2-[2-(cyclohexen-1-yl)ethyl]-1-ethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine (CID 111209194) is 2-[2-(cyclohexen-1-yl)ethyl]-1-ethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine.
What is the SMILES notation for 2-[2-(cyclohexen-1-yl)ethyl]-1-ethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine?
The canonical SMILES for 2-[2-(cyclohexen-1-yl)ethyl]-1-ethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine is CCN/C(=N\CCC1=CCCCC1)NCCNc1ncnc2c1cnn2C.
What is the InChIKey of 2-[2-(cyclohexen-1-yl)ethyl]-1-ethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine?
The InChIKey is DGADQHRHDMKMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N8/c1-3-20-19(22-10-9-15-7-5-4-6-8-15)23-12-11-21-17-16-13-26-27(2)18(16)25-14-24-17/h7,13-14H,3-6,8-12H2,1-2H3,(H2,20,22,23)(H,21,24,25).
What are the key properties of 2-[2-(cyclohexen-1-yl)ethyl]-1-ethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine?
2-[2-(cyclohexen-1-yl)ethyl]-1-ethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine has a molecular weight of 370.51 g/mol, XLogP of 2.22, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclohexen-1-yl)ethyl]-1-ethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine is sourced from PubChem (CID 111209194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).