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

C25H24FN7O2 — CID 164622883

IUPAC5-[(dimethylamino)methyl]-2-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3H-isoindol-1-one
SMILESCN(C)Cc1ccc2c(c1)CN(c1cnc(NCc3c(F)ccc4c3CCO4)n3cnnc13)C2=O
InChIInChI=1S/C25H24FN7O2/c1-31(2)12-15-3-4-17-16(9-15)13-32(24(17)34)21-11-28-25(33-14-29-30-23(21)33)27-10-19-18-7-8-35-22(18)6-5-20(19)26/h3-6,9,11,14H,7-8,10,12-13H2,1-2H3,(H,27,28)
InChIKeyYMGCJXGENIZCHK-UHFFFAOYSA-N
MW473.51 g/mol
LogP3.03
Rot. Bonds6

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

5-[(dimethylamino)methyl]-2-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3H-isoindol-1-one (PubChem CID 164622883) has the molecular formula C25H24FN7O2 and a molecular weight of 473.51 g/mol. Its IUPAC name is 5-[(dimethylamino)methyl]-2-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[(dimethylamino)methyl]-2-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3H-isoindol-1-one
PubChem CID164622883
Molecular FormulaC25H24FN7O2
Molecular Weight473.51 g/mol
Exact Mass473.20
IUPAC Name5-[(dimethylamino)methyl]-2-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3H-isoindol-1-one
SMILESCN(C)Cc1ccc2c(c1)CN(c1cnc(NCc3c(F)ccc4c3CCO4)n3cnnc13)C2=O
InChIInChI=1S/C25H24FN7O2/c1-31(2)12-15-3-4-17-16(9-15)13-32(24(17)34)21-11-28-25(33-14-29-30-23(21)33)27-10-19-18-7-8-35-22(18)6-5-20(19)26/h3-6,9,11,14H,7-8,10,12-13H2,1-2H3,(H,27,28)
InChIKeyYMGCJXGENIZCHK-UHFFFAOYSA-N
XLogP3.03
TPSA87.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(dimethylamino)methyl]-2-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3H-isoindol-1-one?
The IUPAC name of 5-[(dimethylamino)methyl]-2-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3H-isoindol-1-one (CID 164622883) is 5-[(dimethylamino)methyl]-2-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3H-isoindol-1-one.
What is the SMILES notation for 5-[(dimethylamino)methyl]-2-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3H-isoindol-1-one?
The canonical SMILES for 5-[(dimethylamino)methyl]-2-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3H-isoindol-1-one is CN(C)Cc1ccc2c(c1)CN(c1cnc(NCc3c(F)ccc4c3CCO4)n3cnnc13)C2=O.
What is the InChIKey of 5-[(dimethylamino)methyl]-2-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3H-isoindol-1-one?
The InChIKey is YMGCJXGENIZCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN7O2/c1-31(2)12-15-3-4-17-16(9-15)13-32(24(17)34)21-11-28-25(33-14-29-30-23(21)33)27-10-19-18-7-8-35-22(18)6-5-20(19)26/h3-6,9,11,14H,7-8,10,12-13H2,1-2H3,(H,27,28).
What are the key properties of 5-[(dimethylamino)methyl]-2-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3H-isoindol-1-one?
5-[(dimethylamino)methyl]-2-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3H-isoindol-1-one has a molecular weight of 473.51 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(dimethylamino)methyl]-2-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3H-isoindol-1-one is sourced from PubChem (CID 164622883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).