1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]piperidin-1-yl]-2-(2-methoxyethoxy)ethanone

C24H29FN6O4 — CID 138516261

IUPAC1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]piperidin-1-yl]-2-(2-methoxyethoxy)ethanone
SMILESCOCCOCC(=O)N1CCC(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC1
InChIInChI=1S/C24H29FN6O4/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/h2-3,12,15-16H,4-11,13-14H2,1H3,(H,26,27)
InChIKeyFUBDXSMWKUCTFX-UHFFFAOYSA-N
MW484.53 g/mol
LogP2.18
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]piperidin-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]piperidin-1-yl]-2-(2-methoxyethoxy)ethanone (PubChem CID 138516261) has the molecular formula C24H29FN6O4 and a molecular weight of 484.53 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]piperidin-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]piperidin-1-yl]-2-(2-methoxyethoxy)ethanone
PubChem CID138516261
Molecular FormulaC24H29FN6O4
Molecular Weight484.53 g/mol
Exact Mass484.22
IUPAC Name1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]piperidin-1-yl]-2-(2-methoxyethoxy)ethanone
SMILESCOCCOCC(=O)N1CCC(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC1
InChIInChI=1S/C24H29FN6O4/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/h2-3,12,15-16H,4-11,13-14H2,1H3,(H,26,27)
InChIKeyFUBDXSMWKUCTFX-UHFFFAOYSA-N
XLogP2.18
TPSA103.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 52.18
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]piperidin-1-yl]-2-(2-methoxyethoxy)ethanone with MolForge

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Related Compounds

CID 121412508
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CID 121432925
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CID 168268908
CID 168270399
CID 168270399
CID 7711146
CID 7711146
CID 121412518
CID 121412518
CID 121432827
CID 121432827
CID 121432828
CID 121432828
CID 121432869
CID 121432869
CID 121432883
CID 121432883
CID 156340532
CID 156340532
CID 156340534
CID 156340534

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]piperidin-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]piperidin-1-yl]-2-(2-methoxyethoxy)ethanone (CID 138516261) is 1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]piperidin-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]piperidin-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]piperidin-1-yl]-2-(2-methoxyethoxy)ethanone is COCCOCC(=O)N1CCC(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]piperidin-1-yl]-2-(2-methoxyethoxy)ethanone?
The InChIKey is FUBDXSMWKUCTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN6O4/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/h2-3,12,15-16H,4-11,13-14H2,1H3,(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]piperidin-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]piperidin-1-yl]-2-(2-methoxyethoxy)ethanone has a molecular weight of 484.53 g/mol, XLogP of 2.18, 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]piperidin-1-yl]-2-(2-methoxyethoxy)ethanone is sourced from PubChem (CID 138516261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).