ethyl 2-[[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]acetate

C24H24N8O3 — CID 56944028

IUPACethyl 2-[[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]acetate
SMILESCCOC(=O)CNc1ccc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)nc4)CCC3)no2)cn1
InChIInChI=1S/C24H24N8O3/c1-2-34-20(33)14-28-19-7-4-15(10-27-19)21-31-22(32-35-21)24(8-3-9-24)17-5-6-18(26-13-17)16-11-29-23(25)30-12-16/h4-7,10-13H,2-3,8-9,14H2,1H3,(H,27,28)(H2,25,29,30)
InChIKeyXBTHUGPVUJZODJ-UHFFFAOYSA-N
MW472.51 g/mol
LogP3.01
Rot. Bonds8

About ethyl 2-[[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]acetate

ethyl 2-[[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]acetate (PubChem CID 56944028) has the molecular formula C24H24N8O3 and a molecular weight of 472.51 g/mol. Its IUPAC name is ethyl 2-[[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]acetate
PubChem CID56944028
Molecular FormulaC24H24N8O3
Molecular Weight472.51 g/mol
Exact Mass472.20
IUPAC Nameethyl 2-[[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]acetate
SMILESCCOC(=O)CNc1ccc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)nc4)CCC3)no2)cn1
InChIInChI=1S/C24H24N8O3/c1-2-34-20(33)14-28-19-7-4-15(10-27-19)21-31-22(32-35-21)24(8-3-9-24)17-5-6-18(26-13-17)16-11-29-23(25)30-12-16/h4-7,10-13H,2-3,8-9,14H2,1H3,(H,27,28)(H2,25,29,30)
InChIKeyXBTHUGPVUJZODJ-UHFFFAOYSA-N
XLogP3.01
TPSA154.83 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.51
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]acetate?
The IUPAC name of ethyl 2-[[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]acetate (CID 56944028) is ethyl 2-[[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]acetate?
The canonical SMILES for ethyl 2-[[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]acetate is CCOC(=O)CNc1ccc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)nc4)CCC3)no2)cn1.
What is the InChIKey of ethyl 2-[[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]acetate?
The InChIKey is XBTHUGPVUJZODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N8O3/c1-2-34-20(33)14-28-19-7-4-15(10-27-19)21-31-22(32-35-21)24(8-3-9-24)17-5-6-18(26-13-17)16-11-29-23(25)30-12-16/h4-7,10-13H,2-3,8-9,14H2,1H3,(H,27,28)(H2,25,29,30).
What are the key properties of ethyl 2-[[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]acetate?
ethyl 2-[[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]acetate has a molecular weight of 472.51 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]acetate is sourced from PubChem (CID 56944028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).