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

C20H34N8O — CID 109390292

IUPAC1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine
SMILESCCOC1CC(N/C(=N/C)NCCNc2ncnc3c2cnn3C)C1(CC)CC
InChIInChI=1S/C20H34N8O/c1-6-20(7-2)15(11-16(20)29-8-3)27-19(21-4)23-10-9-22-17-14-12-26-28(5)18(14)25-13-24-17/h12-13,15-16H,6-11H2,1-5H3,(H2,21,23,27)(H,22,24,25)
InChIKeyQGIJPONOTLFTMQ-UHFFFAOYSA-N
MW402.55 g/mol
LogP1.92
Rot. Bonds9

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

1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine (PubChem CID 109390292) has the molecular formula C20H34N8O and a molecular weight of 402.55 g/mol. Its IUPAC name is 1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine.

Molecular Properties

Compound Name1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine
PubChem CID109390292
Molecular FormulaC20H34N8O
Molecular Weight402.55 g/mol
Exact Mass402.29
IUPAC Name1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine
SMILESCCOC1CC(N/C(=N/C)NCCNc2ncnc3c2cnn3C)C1(CC)CC
InChIInChI=1S/C20H34N8O/c1-6-20(7-2)15(11-16(20)29-8-3)27-19(21-4)23-10-9-22-17-14-12-26-28(5)18(14)25-13-24-17/h12-13,15-16H,6-11H2,1-5H3,(H2,21,23,27)(H,22,24,25)
InChIKeyQGIJPONOTLFTMQ-UHFFFAOYSA-N
XLogP1.92
TPSA101.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.55
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 75469723
2-methyl-1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111530246
2-methyl-1-(4-methylpentyl)-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide
CID 111942996
1-(3-butoxypropyl)-2-methyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine
CID 111240365
1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 109390705
2-methyl-1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474986
N-tert-butyl-2-[[N'-methyl-N-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]carbamimidoyl]amino]acetamide
CID 111384421
1-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)-2-methylguanidine
CID 109390854
1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 109390407
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide
CID 111171522
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine
CID 111938067
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine
CID 111589348

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine?
The IUPAC name of 1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine (CID 109390292) is 1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine.
What is the SMILES notation for 1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine?
The canonical SMILES for 1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine is CCOC1CC(N/C(=N/C)NCCNc2ncnc3c2cnn3C)C1(CC)CC.
What is the InChIKey of 1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine?
The InChIKey is QGIJPONOTLFTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N8O/c1-6-20(7-2)15(11-16(20)29-8-3)27-19(21-4)23-10-9-22-17-14-12-26-28(5)18(14)25-13-24-17/h12-13,15-16H,6-11H2,1-5H3,(H2,21,23,27)(H,22,24,25).
What are the key properties of 1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine?
1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine has a molecular weight of 402.55 g/mol, XLogP of 1.92, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine is sourced from PubChem (CID 109390292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).