tert-butyl 3-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]propanoate

C23H27N7O3 — CID 15730016

IUPACtert-butyl 3-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]propanoate
SMILESCC(C)(C)OC(=O)CCc1ccc(CCNc2nc(N)n3nc(-c4ccco4)nc3n2)cc1
InChIInChI=1S/C23H27N7O3/c1-23(2,3)33-18(31)11-10-15-6-8-16(9-7-15)12-13-25-21-27-20(24)30-22(28-21)26-19(29-30)17-5-4-14-32-17/h4-9,14H,10-13H2,1-3H3,(H3,24,25,26,27,28,29)
InChIKeyCBFWVAZESKIOGO-UHFFFAOYSA-N
MW449.52 g/mol
LogP3.29
Rot. Bonds8

About tert-butyl 3-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]propanoate

tert-butyl 3-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]propanoate (PubChem CID 15730016) has the molecular formula C23H27N7O3 and a molecular weight of 449.52 g/mol. Its IUPAC name is tert-butyl 3-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]propanoate
PubChem CID15730016
Molecular FormulaC23H27N7O3
Molecular Weight449.52 g/mol
Exact Mass449.22
IUPAC Nametert-butyl 3-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]propanoate
SMILESCC(C)(C)OC(=O)CCc1ccc(CCNc2nc(N)n3nc(-c4ccco4)nc3n2)cc1
InChIInChI=1S/C23H27N7O3/c1-23(2,3)33-18(31)11-10-15-6-8-16(9-7-15)12-13-25-21-27-20(24)30-22(28-21)26-19(29-30)17-5-4-14-32-17/h4-9,14H,10-13H2,1-3H3,(H3,24,25,26,27,28,29)
InChIKeyCBFWVAZESKIOGO-UHFFFAOYSA-N
XLogP3.29
TPSA133.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 3-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]propanoate?
The IUPAC name of tert-butyl 3-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]propanoate (CID 15730016) is tert-butyl 3-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]propanoate.
What is the SMILES notation for tert-butyl 3-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]propanoate?
The canonical SMILES for tert-butyl 3-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]propanoate is CC(C)(C)OC(=O)CCc1ccc(CCNc2nc(N)n3nc(-c4ccco4)nc3n2)cc1.
What is the InChIKey of tert-butyl 3-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]propanoate?
The InChIKey is CBFWVAZESKIOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O3/c1-23(2,3)33-18(31)11-10-15-6-8-16(9-7-15)12-13-25-21-27-20(24)30-22(28-21)26-19(29-30)17-5-4-14-32-17/h4-9,14H,10-13H2,1-3H3,(H3,24,25,26,27,28,29).
What are the key properties of tert-butyl 3-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]propanoate?
tert-butyl 3-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]propanoate has a molecular weight of 449.52 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]propanoate is sourced from PubChem (CID 15730016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).