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

C19H14F2N6O — CID 121432879

IUPACN-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-fluoro-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESFc1ccc2c(c1CNc1ncc(-c3cccnc3F)c3nncn13)CCO2
InChIInChI=1S/C19H14F2N6O/c20-15-3-4-16-11(5-7-28-16)13(15)8-23-19-24-9-14(18-26-25-10-27(18)19)12-2-1-6-22-17(12)21/h1-4,6,9-10H,5,7-8H2,(H,23,24)
InChIKeyOXHGVTTVUPZVPG-UHFFFAOYSA-N
MW380.36 g/mol
LogP3.01
Rot. Bonds4

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

N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-fluoro-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (PubChem CID 121432879) has the molecular formula C19H14F2N6O and a molecular weight of 380.36 g/mol. Its IUPAC name is N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-fluoro-3-pyridinyl)-[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-(2-fluoro-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
PubChem CID121432879
Molecular FormulaC19H14F2N6O
Molecular Weight380.36 g/mol
Exact Mass380.12
IUPAC NameN-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-fluoro-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESFc1ccc2c(c1CNc1ncc(-c3cccnc3F)c3nncn13)CCO2
InChIInChI=1S/C19H14F2N6O/c20-15-3-4-16-11(5-7-28-16)13(15)8-23-19-24-9-14(18-26-25-10-27(18)19)12-2-1-6-22-17(12)21/h1-4,6,9-10H,5,7-8H2,(H,23,24)
InChIKeyOXHGVTTVUPZVPG-UHFFFAOYSA-N
XLogP3.01
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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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-(2-fluoro-3-pyridinyl)-[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-(2-fluoro-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (CID 121432879) is N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-fluoro-3-pyridinyl)-[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-(2-fluoro-3-pyridinyl)-[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-(2-fluoro-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is Fc1ccc2c(c1CNc1ncc(-c3cccnc3F)c3nncn13)CCO2.
What is the InChIKey of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-fluoro-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The InChIKey is OXHGVTTVUPZVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N6O/c20-15-3-4-16-11(5-7-28-16)13(15)8-23-19-24-9-14(18-26-25-10-27(18)19)12-2-1-6-22-17(12)21/h1-4,6,9-10H,5,7-8H2,(H,23,24).
What are the key properties of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-fluoro-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-fluoro-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine has a molecular weight of 380.36 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-fluoro-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is sourced from PubChem (CID 121432879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).