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

C23H21FN6O — CID 121433105

IUPAC8-[4-[(dimethylamino)methyl]phenyl]-N-[(5-fluoro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESCN(C)Cc1ccc(-c2cnc(NCc3c(F)ccc4occc34)n3cnnc23)cc1
InChIInChI=1S/C23H21FN6O/c1-29(2)13-15-3-5-16(6-4-15)18-11-25-23(30-14-27-28-22(18)30)26-12-19-17-9-10-31-21(17)8-7-20(19)24/h3-11,14H,12-13H2,1-2H3,(H,25,26)
InChIKeyWLVXOPOWSHFTFD-UHFFFAOYSA-N
MW416.46 g/mol
LogP4.35
Rot. Bonds6

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

8-[4-[(dimethylamino)methyl]phenyl]-N-[(5-fluoro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (PubChem CID 121433105) has the molecular formula C23H21FN6O and a molecular weight of 416.46 g/mol. Its IUPAC name is 8-[4-[(dimethylamino)methyl]phenyl]-N-[(5-fluoro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.

Molecular Properties

Compound Name8-[4-[(dimethylamino)methyl]phenyl]-N-[(5-fluoro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
PubChem CID121433105
Molecular FormulaC23H21FN6O
Molecular Weight416.46 g/mol
Exact Mass416.18
IUPAC Name8-[4-[(dimethylamino)methyl]phenyl]-N-[(5-fluoro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESCN(C)Cc1ccc(-c2cnc(NCc3c(F)ccc4occc34)n3cnnc23)cc1
InChIInChI=1S/C23H21FN6O/c1-29(2)13-15-3-5-16(6-4-15)18-11-25-23(30-14-27-28-22(18)30)26-12-19-17-9-10-31-21(17)8-7-20(19)24/h3-11,14H,12-13H2,1-2H3,(H,25,26)
InChIKeyWLVXOPOWSHFTFD-UHFFFAOYSA-N
XLogP4.35
TPSA71.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[(dimethylamino)methyl]phenyl]-N-[(5-fluoro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The IUPAC name of 8-[4-[(dimethylamino)methyl]phenyl]-N-[(5-fluoro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (CID 121433105) is 8-[4-[(dimethylamino)methyl]phenyl]-N-[(5-fluoro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.
What is the SMILES notation for 8-[4-[(dimethylamino)methyl]phenyl]-N-[(5-fluoro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The canonical SMILES for 8-[4-[(dimethylamino)methyl]phenyl]-N-[(5-fluoro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is CN(C)Cc1ccc(-c2cnc(NCc3c(F)ccc4occc34)n3cnnc23)cc1.
What is the InChIKey of 8-[4-[(dimethylamino)methyl]phenyl]-N-[(5-fluoro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The InChIKey is WLVXOPOWSHFTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O/c1-29(2)13-15-3-5-16(6-4-15)18-11-25-23(30-14-27-28-22(18)30)26-12-19-17-9-10-31-21(17)8-7-20(19)24/h3-11,14H,12-13H2,1-2H3,(H,25,26).
What are the key properties of 8-[4-[(dimethylamino)methyl]phenyl]-N-[(5-fluoro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
8-[4-[(dimethylamino)methyl]phenyl]-N-[(5-fluoro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine has a molecular weight of 416.46 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[(dimethylamino)methyl]phenyl]-N-[(5-fluoro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is sourced from PubChem (CID 121433105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).