tert-butyl 3-[[N'-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate

C22H33N7O2 — CID 109467198

IUPACtert-butyl 3-[[N'-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate
SMILESCCN/C(=N\Cc1ccc(-n2nc(C)cc2C)nc1)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H33N7O2/c1-7-23-20(26-18-13-28(14-18)21(30)31-22(4,5)6)25-12-17-8-9-19(24-11-17)29-16(3)10-15(2)27-29/h8-11,18H,7,12-14H2,1-6H3,(H2,23,25,26)
InChIKeyGIPSHDDUAZQVIO-UHFFFAOYSA-N
MW427.55 g/mol
LogP2.56
Rot. Bonds5

About tert-butyl 3-[[N'-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate

tert-butyl 3-[[N'-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate (PubChem CID 109467198) has the molecular formula C22H33N7O2 and a molecular weight of 427.55 g/mol. Its IUPAC name is tert-butyl 3-[[N'-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[N'-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate
PubChem CID109467198
Molecular FormulaC22H33N7O2
Molecular Weight427.55 g/mol
Exact Mass427.27
IUPAC Nametert-butyl 3-[[N'-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate
SMILESCCN/C(=N\Cc1ccc(-n2nc(C)cc2C)nc1)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H33N7O2/c1-7-23-20(26-18-13-28(14-18)21(30)31-22(4,5)6)25-12-17-8-9-19(24-11-17)29-16(3)10-15(2)27-29/h8-11,18H,7,12-14H2,1-6H3,(H2,23,25,26)
InChIKeyGIPSHDDUAZQVIO-UHFFFAOYSA-N
XLogP2.56
TPSA96.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[[N'-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109467197
1-(cyclopropylmethyl)-2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-ethylguanidine
CID 111869468
tert-butyl 4-[N'-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111053255
2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine
CID 109438107
tert-butyl 3-[[N-ethyl-N'-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109467492
2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 111849690
tert-butyl 3-[[N-ethyl-N'-[(3-fluoro-4-hydroxyphenyl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466204
tert-butyl 3-[[N'-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109465998
tert-butyl 3-[[N'-[(3-acetamidophenyl)methyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465641
1-butyl-2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-ethylguanidine;hydroiodide
CID 111150259
2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111169791
2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(3-methylphenyl)methyl]guanidine
CID 111900729

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[N'-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[N'-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate (CID 109467198) is tert-butyl 3-[[N'-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[N'-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[N'-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate is CCN/C(=N\Cc1ccc(-n2nc(C)cc2C)nc1)NC1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[N'-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate?
The InChIKey is GIPSHDDUAZQVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N7O2/c1-7-23-20(26-18-13-28(14-18)21(30)31-22(4,5)6)25-12-17-8-9-19(24-11-17)29-16(3)10-15(2)27-29/h8-11,18H,7,12-14H2,1-6H3,(H2,23,25,26).
What are the key properties of tert-butyl 3-[[N'-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate?
tert-butyl 3-[[N'-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate has a molecular weight of 427.55 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[N'-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 109467198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).