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

C18H16FN7O — CID 121412524

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(4-methylimidazol-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESCc1cn(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)cn1
InChIInChI=1S/C18H16FN7O/c1-11-8-25(9-22-11)15-7-21-18(26-10-23-24-17(15)26)20-6-13-12-4-5-27-16(12)3-2-14(13)19/h2-3,7-10H,4-6H2,1H3,(H,20,21)
InChIKeyDNXQPHQAMCRLAS-UHFFFAOYSA-N
MW365.37 g/mol
LogP2.30
Rot. Bonds4

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

N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(4-methylimidazol-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (PubChem CID 121412524) has the molecular formula C18H16FN7O and a molecular weight of 365.37 g/mol. Its IUPAC name is N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(4-methylimidazol-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.

Molecular Properties

Compound NameN-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(4-methylimidazol-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
PubChem CID121412524
Molecular FormulaC18H16FN7O
Molecular Weight365.37 g/mol
Exact Mass365.14
IUPAC NameN-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(4-methylimidazol-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESCc1cn(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)cn1
InChIInChI=1S/C18H16FN7O/c1-11-8-25(9-22-11)15-7-21-18(26-10-23-24-17(15)26)20-6-13-12-4-5-27-16(12)3-2-14(13)19/h2-3,7-10H,4-6H2,1H3,(H,20,21)
InChIKeyDNXQPHQAMCRLAS-UHFFFAOYSA-N
XLogP2.30
TPSA82.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.37
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(4-methylimidazol-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(4-methylimidazol-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The IUPAC name of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(4-methylimidazol-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (CID 121412524) is N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(4-methylimidazol-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.
What is the SMILES notation for N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(4-methylimidazol-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The canonical SMILES for N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(4-methylimidazol-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is Cc1cn(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)cn1.
What is the InChIKey of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(4-methylimidazol-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The InChIKey is DNXQPHQAMCRLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN7O/c1-11-8-25(9-22-11)15-7-21-18(26-10-23-24-17(15)26)20-6-13-12-4-5-27-16(12)3-2-14(13)19/h2-3,7-10H,4-6H2,1H3,(H,20,21).
What are the key properties of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(4-methylimidazol-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(4-methylimidazol-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine has a molecular weight of 365.37 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(4-methylimidazol-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is sourced from PubChem (CID 121412524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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