1-[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-(2-methoxyethoxy)ethanone

C24H27FN6O4 — CID 138516199

IUPAC1-[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-(2-methoxyethoxy)ethanone
SMILESCOCCOCC(=O)N1CC=C(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC1
InChIInChI=1S/C24H27FN6O4/c1-33-10-11-34-14-22(32)30-7-4-16(5-8-30)18-12-26-24(31-15-28-29-23(18)31)27-13-19-17-6-9-35-21(17)3-2-20(19)25/h2-4,12,15H,5-11,13-14H2,1H3,(H,26,27)
InChIKeyCALNDHBNPPSEOT-UHFFFAOYSA-N
MW482.52 g/mol
LogP2.09
Rot. Bonds9

About 1-[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-(2-methoxyethoxy)ethanone

1-[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-(2-methoxyethoxy)ethanone (PubChem CID 138516199) has the molecular formula C24H27FN6O4 and a molecular weight of 482.52 g/mol. Its IUPAC name is 1-[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-(2-methoxyethoxy)ethanone.

Molecular Properties

Compound Name1-[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-(2-methoxyethoxy)ethanone
PubChem CID138516199
Molecular FormulaC24H27FN6O4
Molecular Weight482.52 g/mol
Exact Mass482.21
IUPAC Name1-[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-(2-methoxyethoxy)ethanone
SMILESCOCCOCC(=O)N1CC=C(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC1
InChIInChI=1S/C24H27FN6O4/c1-33-10-11-34-14-22(32)30-7-4-16(5-8-30)18-12-26-24(31-15-28-29-23(18)31)27-13-19-17-6-9-35-21(17)3-2-20(19)25/h2-4,12,15H,5-11,13-14H2,1H3,(H,26,27)
InChIKeyCALNDHBNPPSEOT-UHFFFAOYSA-N
XLogP2.09
TPSA103.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[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-(2-methoxyethoxy)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[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-(2-methoxyethoxy)ethanone?
The IUPAC name of 1-[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-(2-methoxyethoxy)ethanone (CID 138516199) is 1-[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-(2-methoxyethoxy)ethanone.
What is the SMILES notation for 1-[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-(2-methoxyethoxy)ethanone?
The canonical SMILES for 1-[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-(2-methoxyethoxy)ethanone is COCCOCC(=O)N1CC=C(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC1.
What is the InChIKey of 1-[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-(2-methoxyethoxy)ethanone?
The InChIKey is CALNDHBNPPSEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN6O4/c1-33-10-11-34-14-22(32)30-7-4-16(5-8-30)18-12-26-24(31-15-28-29-23(18)31)27-13-19-17-6-9-35-21(17)3-2-20(19)25/h2-4,12,15H,5-11,13-14H2,1H3,(H,26,27).
What are the key properties of 1-[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-(2-methoxyethoxy)ethanone?
1-[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-(2-methoxyethoxy)ethanone has a molecular weight of 482.52 g/mol, XLogP of 2.09, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[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-(2-methoxyethoxy)ethanone is sourced from PubChem (CID 138516199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).