N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-[4-fluoro-6-(methylamino)-3-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

C20H18FN7O — CID 121432868

IUPACN-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-[4-fluoro-6-(methylamino)-3-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESCNc1cc(F)c(-c2cnc(NCc3cccc4c3CCO4)n3cnnc23)cn1
InChIInChI=1S/C20H18FN7O/c1-22-18-7-16(21)14(9-23-18)15-10-25-20(28-11-26-27-19(15)28)24-8-12-3-2-4-17-13(12)5-6-29-17/h2-4,7,9-11H,5-6,8H2,1H3,(H,22,23)(H,24,25)
InChIKeyBQAZIUUPZQMEJK-UHFFFAOYSA-N
MW391.41 g/mol
LogP2.91
Rot. Bonds5

About N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-[4-fluoro-6-(methylamino)-3-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-[4-fluoro-6-(methylamino)-3-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (PubChem CID 121432868) has the molecular formula C20H18FN7O and a molecular weight of 391.41 g/mol. Its IUPAC name is N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-[4-fluoro-6-(methylamino)-3-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-[4-fluoro-6-(methylamino)-3-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
PubChem CID121432868
Molecular FormulaC20H18FN7O
Molecular Weight391.41 g/mol
Exact Mass391.16
IUPAC NameN-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-[4-fluoro-6-(methylamino)-3-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESCNc1cc(F)c(-c2cnc(NCc3cccc4c3CCO4)n3cnnc23)cn1
InChIInChI=1S/C20H18FN7O/c1-22-18-7-16(21)14(9-23-18)15-10-25-20(28-11-26-27-19(15)28)24-8-12-3-2-4-17-13(12)5-6-29-17/h2-4,7,9-11H,5-6,8H2,1H3,(H,22,23)(H,24,25)
InChIKeyBQAZIUUPZQMEJK-UHFFFAOYSA-N
XLogP2.91
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-[4-fluoro-6-(methylamino)-3-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The IUPAC name of N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-[4-fluoro-6-(methylamino)-3-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (CID 121432868) is N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-[4-fluoro-6-(methylamino)-3-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.
What is the SMILES notation for N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-[4-fluoro-6-(methylamino)-3-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The canonical SMILES for N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-[4-fluoro-6-(methylamino)-3-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is CNc1cc(F)c(-c2cnc(NCc3cccc4c3CCO4)n3cnnc23)cn1.
What is the InChIKey of N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-[4-fluoro-6-(methylamino)-3-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The InChIKey is BQAZIUUPZQMEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN7O/c1-22-18-7-16(21)14(9-23-18)15-10-25-20(28-11-26-27-19(15)28)24-8-12-3-2-4-17-13(12)5-6-29-17/h2-4,7,9-11H,5-6,8H2,1H3,(H,22,23)(H,24,25).
What are the key properties of N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-[4-fluoro-6-(methylamino)-3-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-[4-fluoro-6-(methylamino)-3-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine has a molecular weight of 391.41 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-[4-fluoro-6-(methylamino)-3-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is sourced from PubChem (CID 121432868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).