4-[(dimethylamino)methyl]-N-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]benzamide

C24H24FN7O2 — CID 164609951

IUPAC4-[(dimethylamino)methyl]-N-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]benzamide
SMILESCN(C)Cc1ccc(C(=O)Nc2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)cc1
InChIInChI=1S/C24H24FN7O2/c1-31(2)13-15-3-5-16(6-4-15)23(33)29-20-12-27-24(32-14-28-30-22(20)32)26-11-18-17-9-10-34-21(17)8-7-19(18)25/h3-8,12,14H,9-11,13H2,1-2H3,(H,26,27)(H,29,33)
InChIKeyUEYMPFIJSRVLDX-UHFFFAOYSA-N
MW461.50 g/mol
LogP3.12
Rot. Bonds7

About 4-[(dimethylamino)methyl]-N-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]benzamide

4-[(dimethylamino)methyl]-N-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]benzamide (PubChem CID 164609951) has the molecular formula C24H24FN7O2 and a molecular weight of 461.50 g/mol. Its IUPAC name is 4-[(dimethylamino)methyl]-N-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]benzamide.

Molecular Properties

Compound Name4-[(dimethylamino)methyl]-N-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]benzamide
PubChem CID164609951
Molecular FormulaC24H24FN7O2
Molecular Weight461.50 g/mol
Exact Mass461.20
IUPAC Name4-[(dimethylamino)methyl]-N-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]benzamide
SMILESCN(C)Cc1ccc(C(=O)Nc2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)cc1
InChIInChI=1S/C24H24FN7O2/c1-31(2)13-15-3-5-16(6-4-15)23(33)29-20-12-27-24(32-14-28-30-22(20)32)26-11-18-17-9-10-34-21(17)8-7-19(18)25/h3-8,12,14H,9-11,13H2,1-2H3,(H,26,27)(H,29,33)
InChIKeyUEYMPFIJSRVLDX-UHFFFAOYSA-N
XLogP3.12
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[(dimethylamino)methyl]-N-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(dimethylamino)methyl]-N-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]benzamide?
The IUPAC name of 4-[(dimethylamino)methyl]-N-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]benzamide (CID 164609951) is 4-[(dimethylamino)methyl]-N-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]benzamide.
What is the SMILES notation for 4-[(dimethylamino)methyl]-N-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]benzamide?
The canonical SMILES for 4-[(dimethylamino)methyl]-N-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]benzamide is CN(C)Cc1ccc(C(=O)Nc2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)cc1.
What is the InChIKey of 4-[(dimethylamino)methyl]-N-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]benzamide?
The InChIKey is UEYMPFIJSRVLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN7O2/c1-31(2)13-15-3-5-16(6-4-15)23(33)29-20-12-27-24(32-14-28-30-22(20)32)26-11-18-17-9-10-34-21(17)8-7-19(18)25/h3-8,12,14H,9-11,13H2,1-2H3,(H,26,27)(H,29,33).
What are the key properties of 4-[(dimethylamino)methyl]-N-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]benzamide?
4-[(dimethylamino)methyl]-N-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]benzamide has a molecular weight of 461.50 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(dimethylamino)methyl]-N-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]benzamide is sourced from PubChem (CID 164609951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).