tert-butyl N-[(E)-4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]hept-4-enyl]carbamate

C22H30N6O3 — CID 166785524

IUPACtert-butyl N-[(E)-4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]hept-4-enyl]carbamate
SMILESCC/C=C(\CCCNC(=O)OC(C)(C)C)c1cnc(NCc2ccco2)n2cnnc12
InChIInChI=1S/C22H30N6O3/c1-5-8-16(9-6-11-23-21(29)31-22(2,3)4)18-14-25-20(28-15-26-27-19(18)28)24-13-17-10-7-12-30-17/h7-8,10,12,14-15H,5-6,9,11,13H2,1-4H3,(H,23,29)(H,24,25)/b16-8+
InChIKeyVQZCEIGCBZICBW-LZYBPNLTSA-N
MW426.52 g/mol
LogP4.43
Rot. Bonds9

About tert-butyl N-[(E)-4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]hept-4-enyl]carbamate

tert-butyl N-[(E)-4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]hept-4-enyl]carbamate (PubChem CID 166785524) has the molecular formula C22H30N6O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is tert-butyl N-[(E)-4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]hept-4-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]hept-4-enyl]carbamate
PubChem CID166785524
Molecular FormulaC22H30N6O3
Molecular Weight426.52 g/mol
Exact Mass426.24
IUPAC Nametert-butyl N-[(E)-4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]hept-4-enyl]carbamate
SMILESCC/C=C(\CCCNC(=O)OC(C)(C)C)c1cnc(NCc2ccco2)n2cnnc12
InChIInChI=1S/C22H30N6O3/c1-5-8-16(9-6-11-23-21(29)31-22(2,3)4)18-14-25-20(28-15-26-27-19(18)28)24-13-17-10-7-12-30-17/h7-8,10,12,14-15H,5-6,9,11,13H2,1-4H3,(H,23,29)(H,24,25)/b16-8+
InChIKeyVQZCEIGCBZICBW-LZYBPNLTSA-N
XLogP4.43
TPSA106.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[2-(2-aminoethoxy)ethoxy]pentyl]-4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]benzamide
CID 164725221
2,2-difluoro-1-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 138516178
N-(furan-2-ylmethyl)-8-(4-methylcyclohexen-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
CID 166785639
tert-butyl N-[2-(furan-2-ylmethylcarbamothioylamino)ethyl]carbamate
CID 84550174
tert-butyl N-[3-[[N-ethyl-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]carbamimidoyl]amino]propyl]carbamate
CID 111886201
tert-butyl N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-pyridinyl]carbamate
CID 102540666
tert-butyl N-[4-(furan-2-ylmethylamino)-5-methoxypentyl]carbamate
CID 103386932
N-(furan-2-ylmethyl)-8-(1H-indol-7-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
CID 167312313
2-[3-[4-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]propoxy]acetic acid
CID 154675497
tert-butyl N-[3-[3-(furan-2-ylmethoxy)propylamino]propyl]carbamate
CID 103821653
N-butyl-2-(furan-2-ylmethylamino)pyrimidine-5-carboxamide
CID 109248063
tert-butyl N-[4-[(2-methyl-3-pyridinyl)amino]-4-oxobutyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]hept-4-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]hept-4-enyl]carbamate (CID 166785524) is tert-butyl N-[(E)-4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]hept-4-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]hept-4-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]hept-4-enyl]carbamate is CC/C=C(\CCCNC(=O)OC(C)(C)C)c1cnc(NCc2ccco2)n2cnnc12.
What is the InChIKey of tert-butyl N-[(E)-4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]hept-4-enyl]carbamate?
The InChIKey is VQZCEIGCBZICBW-LZYBPNLTSA-N. The full InChI is InChI=1S/C22H30N6O3/c1-5-8-16(9-6-11-23-21(29)31-22(2,3)4)18-14-25-20(28-15-26-27-19(18)28)24-13-17-10-7-12-30-17/h7-8,10,12,14-15H,5-6,9,11,13H2,1-4H3,(H,23,29)(H,24,25)/b16-8+.
What are the key properties of tert-butyl N-[(E)-4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]hept-4-enyl]carbamate?
tert-butyl N-[(E)-4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]hept-4-enyl]carbamate has a molecular weight of 426.52 g/mol, XLogP of 4.43, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]hept-4-enyl]carbamate is sourced from PubChem (CID 166785524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).