5-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-N-methyl-8-N-(1-methylimidazol-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine-5,8-diamine

C19H19FN8O — CID 164609523

IUPAC5-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-N-methyl-8-N-(1-methylimidazol-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine-5,8-diamine
SMILESCN(c1cn(C)cn1)c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
InChIInChI=1S/C19H19FN8O/c1-26-9-17(23-10-26)27(2)15-8-22-19(28-11-24-25-18(15)28)21-7-13-12-5-6-29-16(12)4-3-14(13)20/h3-4,8-11H,5-7H2,1-2H3,(H,21,22)
InChIKeyRJOZOFOAKZIBEB-UHFFFAOYSA-N
MW394.41 g/mol
LogP2.31
Rot. Bonds5

About 5-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-N-methyl-8-N-(1-methylimidazol-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine-5,8-diamine

5-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-N-methyl-8-N-(1-methylimidazol-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine-5,8-diamine (PubChem CID 164609523) has the molecular formula C19H19FN8O and a molecular weight of 394.41 g/mol. Its IUPAC name is 5-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-N-methyl-8-N-(1-methylimidazol-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine-5,8-diamine.

Molecular Properties

Compound Name5-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-N-methyl-8-N-(1-methylimidazol-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine-5,8-diamine
PubChem CID164609523
Molecular FormulaC19H19FN8O
Molecular Weight394.41 g/mol
Exact Mass394.17
IUPAC Name5-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-N-methyl-8-N-(1-methylimidazol-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine-5,8-diamine
SMILESCN(c1cn(C)cn1)c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
InChIInChI=1S/C19H19FN8O/c1-26-9-17(23-10-26)27(2)15-8-22-19(28-11-24-25-18(15)28)21-7-13-12-5-6-29-16(12)4-3-14(13)20/h3-4,8-11H,5-7H2,1-2H3,(H,21,22)
InChIKeyRJOZOFOAKZIBEB-UHFFFAOYSA-N
XLogP2.31
TPSA85.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-N-methyl-8-N-(1-methylimidazol-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine-5,8-diamine?
The IUPAC name of 5-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-N-methyl-8-N-(1-methylimidazol-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine-5,8-diamine (CID 164609523) is 5-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-N-methyl-8-N-(1-methylimidazol-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine-5,8-diamine.
What is the SMILES notation for 5-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-N-methyl-8-N-(1-methylimidazol-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine-5,8-diamine?
The canonical SMILES for 5-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-N-methyl-8-N-(1-methylimidazol-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine-5,8-diamine is CN(c1cn(C)cn1)c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12.
What is the InChIKey of 5-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-N-methyl-8-N-(1-methylimidazol-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine-5,8-diamine?
The InChIKey is RJOZOFOAKZIBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN8O/c1-26-9-17(23-10-26)27(2)15-8-22-19(28-11-24-25-18(15)28)21-7-13-12-5-6-29-16(12)4-3-14(13)20/h3-4,8-11H,5-7H2,1-2H3,(H,21,22).
What are the key properties of 5-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-N-methyl-8-N-(1-methylimidazol-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine-5,8-diamine?
5-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-N-methyl-8-N-(1-methylimidazol-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine-5,8-diamine has a molecular weight of 394.41 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-N-methyl-8-N-(1-methylimidazol-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine-5,8-diamine is sourced from PubChem (CID 164609523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).