tert-butyl 4-[N'-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate

C21H31N7O2 — CID 111053255

IUPACtert-butyl 4-[N'-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCc1cc(C)n(-c2ccc(C/N=C(\N)N3CCN(C(=O)OC(C)(C)C)CC3)cn2)n1
InChIInChI=1S/C21H31N7O2/c1-15-12-16(2)28(25-15)18-7-6-17(13-23-18)14-24-19(22)26-8-10-27(11-9-26)20(29)30-21(3,4)5/h6-7,12-13H,8-11,14H2,1-5H3,(H2,22,24)
InChIKeyMXUDQYYURUCVFF-UHFFFAOYSA-N
MW413.53 g/mol
LogP2.25
Rot. Bonds3

About tert-butyl 4-[N'-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate

tert-butyl 4-[N'-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate (PubChem CID 111053255) has the molecular formula C21H31N7O2 and a molecular weight of 413.53 g/mol. Its IUPAC name is tert-butyl 4-[N'-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[N'-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate
PubChem CID111053255
Molecular FormulaC21H31N7O2
Molecular Weight413.53 g/mol
Exact Mass413.25
IUPAC Nametert-butyl 4-[N'-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCc1cc(C)n(-c2ccc(C/N=C(\N)N3CCN(C(=O)OC(C)(C)C)CC3)cn2)n1
InChIInChI=1S/C21H31N7O2/c1-15-12-16(2)28(25-15)18-7-6-17(13-23-18)14-24-19(22)26-8-10-27(11-9-26)20(29)30-21(3,4)5/h6-7,12-13H,8-11,14H2,1-5H3,(H2,22,24)
InChIKeyMXUDQYYURUCVFF-UHFFFAOYSA-N
XLogP2.25
TPSA101.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 52.25
H-Bond Donors ≤ 51
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
CID 109467198
tert-butyl 4-[N'-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 110004933
tert-butyl 3-[[N'-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109467197
N'-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111053246
tert-butyl 4-[N'-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111049327
tert-butyl 4-[N'-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111086455
tert-butyl 4-[N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111042055
tert-butyl 4-[N'-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111051370
tert-butyl 4-[N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111038542
tert-butyl 4-[N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111041439
tert-butyl 4-[N'-[(3-chlorophenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111024238
tert-butyl 4-[N'-[(3-fluorophenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111044150

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N'-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[N'-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate (CID 111053255) is tert-butyl 4-[N'-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[N'-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[N'-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate is Cc1cc(C)n(-c2ccc(C/N=C(\N)N3CCN(C(=O)OC(C)(C)C)CC3)cn2)n1.
What is the InChIKey of tert-butyl 4-[N'-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate?
The InChIKey is MXUDQYYURUCVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N7O2/c1-15-12-16(2)28(25-15)18-7-6-17(13-23-18)14-24-19(22)26-8-10-27(11-9-26)20(29)30-21(3,4)5/h6-7,12-13H,8-11,14H2,1-5H3,(H2,22,24).
What are the key properties of tert-butyl 4-[N'-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate?
tert-butyl 4-[N'-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate has a molecular weight of 413.53 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[N'-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111053255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).