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

C17H30N8 — CID 111160997

IUPAC1-ethyl-2-hexyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine
SMILESCCCCCC/N=C(\NCC)NCCNc1ncnc2c1cnn2C
InChIInChI=1S/C17H30N8/c1-4-6-7-8-9-20-17(18-5-2)21-11-10-19-15-14-12-24-25(3)16(14)23-13-22-15/h12-13H,4-11H2,1-3H3,(H2,18,20,21)(H,19,22,23)
InChIKeyBXVRJDIEPOQWPO-UHFFFAOYSA-N
MW346.48 g/mol
LogP1.91
Rot. Bonds10

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

1-ethyl-2-hexyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine (PubChem CID 111160997) has the molecular formula C17H30N8 and a molecular weight of 346.48 g/mol. Its IUPAC name is 1-ethyl-2-hexyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-hexyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine
PubChem CID111160997
Molecular FormulaC17H30N8
Molecular Weight346.48 g/mol
Exact Mass346.26
IUPAC Name1-ethyl-2-hexyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine
SMILESCCCCCC/N=C(\NCC)NCCNc1ncnc2c1cnn2C
InChIInChI=1S/C17H30N8/c1-4-6-7-8-9-20-17(18-5-2)21-11-10-19-15-14-12-24-25(3)16(14)23-13-22-15/h12-13H,4-11H2,1-3H3,(H2,18,20,21)(H,19,22,23)
InChIKeyBXVRJDIEPOQWPO-UHFFFAOYSA-N
XLogP1.91
TPSA92.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 51.91
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'}

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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-(2-ethylhexyl)-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide
CID 111127708
1-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine
CID 111371093
1-ethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111259259
2-[2-(cyclohexen-1-yl)ethyl]-1-ethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine
CID 111209194
1-ethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111898362
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-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111893205
1-(3-butoxypropyl)-2-methyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine
CID 111240365
1-ethyl-3-(5-methylhexan-2-yl)-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine
CID 111204086
1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-propylguanidine;hydroiodide
CID 111101792
3-[2-[[ethylamino-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethylamino]methylidene]amino]ethyl]-N-methylbenzamide
CID 111633175

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-hexyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine?
The IUPAC name of 1-ethyl-2-hexyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine (CID 111160997) is 1-ethyl-2-hexyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-hexyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-hexyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine is CCCCCC/N=C(\NCC)NCCNc1ncnc2c1cnn2C.
What is the InChIKey of 1-ethyl-2-hexyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine?
The InChIKey is BXVRJDIEPOQWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N8/c1-4-6-7-8-9-20-17(18-5-2)21-11-10-19-15-14-12-24-25(3)16(14)23-13-22-15/h12-13H,4-11H2,1-3H3,(H2,18,20,21)(H,19,22,23).
What are the key properties of 1-ethyl-2-hexyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine?
1-ethyl-2-hexyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine has a molecular weight of 346.48 g/mol, XLogP of 1.91, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-hexyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine is sourced from PubChem (CID 111160997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).