[2-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl] N-ethenylmethanimidate

C24H24FN7O3 — CID 155030942

IUPAC[2-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl] N-ethenylmethanimidate
SMILESC=C/N=C/OCC(=O)N1CC=C(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC1
InChIInChI=1S/C24H24FN7O3/c1-2-26-15-34-13-22(33)31-8-5-16(6-9-31)18-11-27-24(32-14-29-30-23(18)32)28-12-19-17-7-10-35-21(17)4-3-20(19)25/h2-5,11,14-15H,1,6-10,12-13H2,(H,27,28)/b26-15+
InChIKeyALJJPJYKGJITIG-CVKSISIWSA-N
MW477.50 g/mol
LogP2.61
Rot. Bonds8

About [2-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl] N-ethenylmethanimidate

[2-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl] N-ethenylmethanimidate (PubChem CID 155030942) has the molecular formula C24H24FN7O3 and a molecular weight of 477.50 g/mol. Its IUPAC name is [2-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl] N-ethenylmethanimidate.

Molecular Properties

Compound Name[2-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl] N-ethenylmethanimidate
PubChem CID155030942
Molecular FormulaC24H24FN7O3
Molecular Weight477.50 g/mol
Exact Mass477.19
IUPAC Name[2-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl] N-ethenylmethanimidate
SMILESC=C/N=C/OCC(=O)N1CC=C(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC1
InChIInChI=1S/C24H24FN7O3/c1-2-26-15-34-13-22(33)31-8-5-16(6-9-31)18-11-27-24(32-14-29-30-23(18)32)28-12-19-17-7-10-35-21(17)4-3-20(19)25/h2-5,11,14-15H,1,6-10,12-13H2,(H,27,28)/b26-15+
InChIKeyALJJPJYKGJITIG-CVKSISIWSA-N
XLogP2.61
TPSA106.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.50
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl] N-ethenylmethanimidate?
The IUPAC name of [2-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl] N-ethenylmethanimidate (CID 155030942) is [2-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl] N-ethenylmethanimidate.
What is the SMILES notation for [2-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl] N-ethenylmethanimidate?
The canonical SMILES for [2-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl] N-ethenylmethanimidate is C=C/N=C/OCC(=O)N1CC=C(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC1.
What is the InChIKey of [2-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl] N-ethenylmethanimidate?
The InChIKey is ALJJPJYKGJITIG-CVKSISIWSA-N. The full InChI is InChI=1S/C24H24FN7O3/c1-2-26-15-34-13-22(33)31-8-5-16(6-9-31)18-11-27-24(32-14-29-30-23(18)32)28-12-19-17-7-10-35-21(17)4-3-20(19)25/h2-5,11,14-15H,1,6-10,12-13H2,(H,27,28)/b26-15+.
What are the key properties of [2-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl] N-ethenylmethanimidate?
[2-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl] N-ethenylmethanimidate has a molecular weight of 477.50 g/mol, XLogP of 2.61, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl] N-ethenylmethanimidate is sourced from PubChem (CID 155030942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).