4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepine-1-carbaldehyde

C21H21FN6O2 — CID 155030902

IUPAC4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepine-1-carbaldehyde
SMILESO=CN1CCC=C(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC1
InChIInChI=1S/C21H21FN6O2/c22-18-3-4-19-15(6-9-30-19)17(18)11-24-21-23-10-16(20-26-25-12-28(20)21)14-2-1-7-27(13-29)8-5-14/h2-4,10,12-13H,1,5-9,11H2,(H,23,24)
InChIKeyFUVYBBUGCIUZMX-UHFFFAOYSA-N
MW408.44 g/mol
LogP2.45
Rot. Bonds5

About 4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepine-1-carbaldehyde

4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepine-1-carbaldehyde (PubChem CID 155030902) has the molecular formula C21H21FN6O2 and a molecular weight of 408.44 g/mol. Its IUPAC name is 4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepine-1-carbaldehyde.

Molecular Properties

Compound Name4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepine-1-carbaldehyde
PubChem CID155030902
Molecular FormulaC21H21FN6O2
Molecular Weight408.44 g/mol
Exact Mass408.17
IUPAC Name4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepine-1-carbaldehyde
SMILESO=CN1CCC=C(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC1
InChIInChI=1S/C21H21FN6O2/c22-18-3-4-19-15(6-9-30-19)17(18)11-24-21-23-10-16(20-26-25-12-28(20)21)14-2-1-7-27(13-29)8-5-14/h2-4,10,12-13H,1,5-9,11H2,(H,23,24)
InChIKeyFUVYBBUGCIUZMX-UHFFFAOYSA-N
XLogP2.45
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepine-1-carbaldehyde with MolForge

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Related Compounds

Mak-683
CID 121412508
US9580437, Example 11
CID 121432925
N-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]benzamide
CID 156340524
N-[(1R)-1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]ethyl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine
CID 155126886
Pociredir
CID 155128494
5-Fluoro-4-[[[8-(2-methyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]methyl]-2,3-dihydro-1-benzofuran-7-carbonitrile
CID 156022749
5-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-N-methyl-8-N-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidine-5,8-diamine
CID 162368300
US9580437, Example 12
CID 121433042
US11091495, Example 228
CID 152324986
N-[(7-amino-5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
CID 162658383
N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-8-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
CID 168268908
1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 168270399

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepine-1-carbaldehyde?
The IUPAC name of 4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepine-1-carbaldehyde (CID 155030902) is 4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepine-1-carbaldehyde.
What is the SMILES notation for 4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepine-1-carbaldehyde?
The canonical SMILES for 4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepine-1-carbaldehyde is O=CN1CCC=C(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC1.
What is the InChIKey of 4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepine-1-carbaldehyde?
The InChIKey is FUVYBBUGCIUZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O2/c22-18-3-4-19-15(6-9-30-19)17(18)11-24-21-23-10-16(20-26-25-12-28(20)21)14-2-1-7-27(13-29)8-5-14/h2-4,10,12-13H,1,5-9,11H2,(H,23,24).
What are the key properties of 4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepine-1-carbaldehyde?
4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepine-1-carbaldehyde has a molecular weight of 408.44 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepine-1-carbaldehyde is sourced from PubChem (CID 155030902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).