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

C20H16FN5O2 — CID 164610998

IUPACN-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-phenoxy-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESFc1ccc2c(c1CNc1ncc(Oc3ccccc3)c3nncn13)CCO2
InChIInChI=1S/C20H16FN5O2/c21-16-6-7-17-14(8-9-27-17)15(16)10-22-20-23-11-18(19-25-24-12-26(19)20)28-13-4-2-1-3-5-13/h1-7,11-12H,8-10H2,(H,22,23)
InChIKeyDUYUABISMIVAQO-UHFFFAOYSA-N
MW377.38 g/mol
LogP3.60
Rot. Bonds5

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

N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-phenoxy-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (PubChem CID 164610998) has the molecular formula C20H16FN5O2 and a molecular weight of 377.38 g/mol. Its IUPAC name is N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-phenoxy-[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-phenoxy-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
PubChem CID164610998
Molecular FormulaC20H16FN5O2
Molecular Weight377.38 g/mol
Exact Mass377.13
IUPAC NameN-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-phenoxy-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESFc1ccc2c(c1CNc1ncc(Oc3ccccc3)c3nncn13)CCO2
InChIInChI=1S/C20H16FN5O2/c21-16-6-7-17-14(8-9-27-17)15(16)10-22-20-23-11-18(19-25-24-12-26(19)20)28-13-4-2-1-3-5-13/h1-7,11-12H,8-10H2,(H,22,23)
InChIKeyDUYUABISMIVAQO-UHFFFAOYSA-N
XLogP3.60
TPSA73.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.38
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-phenoxy-[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-phenoxy-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (CID 164610998) is N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-phenoxy-[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-phenoxy-[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-phenoxy-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is Fc1ccc2c(c1CNc1ncc(Oc3ccccc3)c3nncn13)CCO2.
What is the InChIKey of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-phenoxy-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The InChIKey is DUYUABISMIVAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5O2/c21-16-6-7-17-14(8-9-27-17)15(16)10-22-20-23-11-18(19-25-24-12-26(19)20)28-13-4-2-1-3-5-13/h1-7,11-12H,8-10H2,(H,22,23).
What are the key properties of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-phenoxy-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-phenoxy-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine has a molecular weight of 377.38 g/mol, XLogP of 3.60, 5 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-phenoxy-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is sourced from PubChem (CID 164610998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).