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

C21H19FN6O2 — CID 121412535

IUPACN-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(6-methoxy-4-methyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESCOc1cc(C)c(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)cn1
InChIInChI=1S/C21H19FN6O2/c1-12-7-19(29-2)23-8-14(12)16-10-25-21(28-11-26-27-20(16)28)24-9-15-13-5-6-30-18(13)4-3-17(15)22/h3-4,7-8,10-11H,5-6,9H2,1-2H3,(H,24,25)
InChIKeyCLWFDFUVIUSTHL-UHFFFAOYSA-N
MW406.42 g/mol
LogP3.19
Rot. Bonds5

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

N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(6-methoxy-4-methyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (PubChem CID 121412535) has the molecular formula C21H19FN6O2 and a molecular weight of 406.42 g/mol. Its IUPAC name is N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(6-methoxy-4-methyl-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-(6-methoxy-4-methyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
PubChem CID121412535
Molecular FormulaC21H19FN6O2
Molecular Weight406.42 g/mol
Exact Mass406.16
IUPAC NameN-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(6-methoxy-4-methyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESCOc1cc(C)c(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)cn1
InChIInChI=1S/C21H19FN6O2/c1-12-7-19(29-2)23-8-14(12)16-10-25-21(28-11-26-27-20(16)28)24-9-15-13-5-6-30-18(13)4-3-17(15)22/h3-4,7-8,10-11H,5-6,9H2,1-2H3,(H,24,25)
InChIKeyCLWFDFUVIUSTHL-UHFFFAOYSA-N
XLogP3.19
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(6-methoxy-4-methyl-3-pyridinyl)-[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-(6-methoxy-4-methyl-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-(6-methoxy-4-methyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (CID 121412535) is N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(6-methoxy-4-methyl-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-(6-methoxy-4-methyl-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-(6-methoxy-4-methyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is COc1cc(C)c(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)cn1.
What is the InChIKey of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(6-methoxy-4-methyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The InChIKey is CLWFDFUVIUSTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6O2/c1-12-7-19(29-2)23-8-14(12)16-10-25-21(28-11-26-27-20(16)28)24-9-15-13-5-6-30-18(13)4-3-17(15)22/h3-4,7-8,10-11H,5-6,9H2,1-2H3,(H,24,25).
What are the key properties of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(6-methoxy-4-methyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(6-methoxy-4-methyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine has a molecular weight of 406.42 g/mol, XLogP of 3.19, 5 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-(6-methoxy-4-methyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is sourced from PubChem (CID 121412535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).