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

C18H16FN7O2 — CID 164623604

IUPAC5-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-N-methyl-8-N-(1,3-oxazol-2-yl)-[1,2,4]triazolo[4,3-c]pyrimidine-5,8-diamine
SMILESCN(c1ncco1)c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
InChIInChI=1S/C18H16FN7O2/c1-25(18-20-5-7-28-18)14-9-22-17(26-10-23-24-16(14)26)21-8-12-11-4-6-27-15(11)3-2-13(12)19/h2-3,5,7,9-10H,4,6,8H2,1H3,(H,21,22)
InChIKeyUJTFCLIVEBAYJY-UHFFFAOYSA-N
MW381.37 g/mol
LogP2.57
Rot. Bonds5

About 5-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-N-methyl-8-N-(1,3-oxazol-2-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-(1,3-oxazol-2-yl)-[1,2,4]triazolo[4,3-c]pyrimidine-5,8-diamine (PubChem CID 164623604) has the molecular formula C18H16FN7O2 and a molecular weight of 381.37 g/mol. Its IUPAC name is 5-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-N-methyl-8-N-(1,3-oxazol-2-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-(1,3-oxazol-2-yl)-[1,2,4]triazolo[4,3-c]pyrimidine-5,8-diamine
PubChem CID164623604
Molecular FormulaC18H16FN7O2
Molecular Weight381.37 g/mol
Exact Mass381.13
IUPAC Name5-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-N-methyl-8-N-(1,3-oxazol-2-yl)-[1,2,4]triazolo[4,3-c]pyrimidine-5,8-diamine
SMILESCN(c1ncco1)c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
InChIInChI=1S/C18H16FN7O2/c1-25(18-20-5-7-28-18)14-9-22-17(26-10-23-24-16(14)26)21-8-12-11-4-6-27-15(11)3-2-13(12)19/h2-3,5,7,9-10H,4,6,8H2,1H3,(H,21,22)
InChIKeyUJTFCLIVEBAYJY-UHFFFAOYSA-N
XLogP2.57
TPSA93.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.37
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

5-N-[(5-fluoro-2,3-dihydro-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 162368300
US11091495, Example 228
CID 152324986
5-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-N-phenyl-[1,2,4]triazolo[4,3-c]pyrimidine-5,8-diamine
CID 156340532
1-[5-[(5-Fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]pyrrolidin-2-one
CID 156340534
N-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3-methoxypropanamide
CID 156340639
US9580437, Example 1
CID 121412478
EED ligand 1
CID 162640954
2-[5-[(5-Fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-1,4-dihydroisoquinolin-3-one
CID 164608943
3-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-4H-1,3-benzoxazin-2-one
CID 164609005
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 164609432
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
5-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-N-methyl-8-N-phenyl-[1,2,4]triazolo[4,3-c]pyrimidine-5,8-diamine
CID 164609726

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-(1,3-oxazol-2-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-(1,3-oxazol-2-yl)-[1,2,4]triazolo[4,3-c]pyrimidine-5,8-diamine (CID 164623604) is 5-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-N-methyl-8-N-(1,3-oxazol-2-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-(1,3-oxazol-2-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-(1,3-oxazol-2-yl)-[1,2,4]triazolo[4,3-c]pyrimidine-5,8-diamine is CN(c1ncco1)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-(1,3-oxazol-2-yl)-[1,2,4]triazolo[4,3-c]pyrimidine-5,8-diamine?
The InChIKey is UJTFCLIVEBAYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN7O2/c1-25(18-20-5-7-28-18)14-9-22-17(26-10-23-24-16(14)26)21-8-12-11-4-6-27-15(11)3-2-13(12)19/h2-3,5,7,9-10H,4,6,8H2,1H3,(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-(1,3-oxazol-2-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-(1,3-oxazol-2-yl)-[1,2,4]triazolo[4,3-c]pyrimidine-5,8-diamine has a molecular weight of 381.37 g/mol, XLogP of 2.57, 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-(1,3-oxazol-2-yl)-[1,2,4]triazolo[4,3-c]pyrimidine-5,8-diamine is sourced from PubChem (CID 164623604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).