5-N-[(5-fluoro-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

C19H17FN8O — CID 162368918

IUPAC5-N-[(5-fluoro-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
SMILESCN(c1ccn(C)n1)c1cnc(NCc2c(F)ccc3occc23)n2cnnc12
InChIInChI=1S/C19H17FN8O/c1-26-7-5-17(25-26)27(2)15-10-22-19(28-11-23-24-18(15)28)21-9-13-12-6-8-29-16(12)4-3-14(13)20/h3-8,10-11H,9H2,1-2H3,(H,21,22)
InChIKeyQRXCMHPTKUHQOG-UHFFFAOYSA-N
MW392.40 g/mol
LogP3.12
Rot. Bonds5

About 5-N-[(5-fluoro-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

5-N-[(5-fluoro-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 (PubChem CID 162368918) has the molecular formula C19H17FN8O and a molecular weight of 392.40 g/mol. Its IUPAC name is 5-N-[(5-fluoro-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.

Molecular Properties

Compound Name5-N-[(5-fluoro-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
PubChem CID162368918
Molecular FormulaC19H17FN8O
Molecular Weight392.40 g/mol
Exact Mass392.15
IUPAC Name5-N-[(5-fluoro-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
SMILESCN(c1ccn(C)n1)c1cnc(NCc2c(F)ccc3occc23)n2cnnc12
InChIInChI=1S/C19H17FN8O/c1-26-7-5-17(25-26)27(2)15-10-22-19(28-11-23-24-18(15)28)21-9-13-12-6-8-29-16(12)4-3-14(13)20/h3-8,10-11H,9H2,1-2H3,(H,21,22)
InChIKeyQRXCMHPTKUHQOG-UHFFFAOYSA-N
XLogP3.12
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-N-[(5-fluoro-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-N-[(5-fluoro-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?
The IUPAC name of 5-N-[(5-fluoro-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 162368918) is 5-N-[(5-fluoro-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.
What is the SMILES notation for 5-N-[(5-fluoro-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?
The canonical SMILES for 5-N-[(5-fluoro-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 is CN(c1ccn(C)n1)c1cnc(NCc2c(F)ccc3occc23)n2cnnc12.
What is the InChIKey of 5-N-[(5-fluoro-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?
The InChIKey is QRXCMHPTKUHQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN8O/c1-26-7-5-17(25-26)27(2)15-10-22-19(28-11-23-24-18(15)28)21-9-13-12-6-8-29-16(12)4-3-14(13)20/h3-8,10-11H,9H2,1-2H3,(H,21,22).
What are the key properties of 5-N-[(5-fluoro-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?
5-N-[(5-fluoro-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 has a molecular weight of 392.40 g/mol, XLogP of 3.12, 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-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 is sourced from PubChem (CID 162368918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).