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

C23H26FN5O2 — CID 138516355

IUPACN-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESCC1(C)C=C(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC(C)(C)O1
InChIInChI=1S/C23H26FN5O2/c1-22(2)9-14(10-23(3,4)31-22)16-11-25-21(29-13-27-28-20(16)29)26-12-17-15-7-8-30-19(15)6-5-18(17)24/h5-6,9,11,13H,7-8,10,12H2,1-4H3,(H,25,26)
InChIKeyLXODDFRAFZGHBG-UHFFFAOYSA-N
MW423.49 g/mol
LogP4.17
Rot. Bonds4

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

N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (PubChem CID 138516355) has the molecular formula C23H26FN5O2 and a molecular weight of 423.49 g/mol. Its IUPAC name is N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2,2,6,6-tetramethyl-3H-pyran-4-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-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
PubChem CID138516355
Molecular FormulaC23H26FN5O2
Molecular Weight423.49 g/mol
Exact Mass423.21
IUPAC NameN-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESCC1(C)C=C(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC(C)(C)O1
InChIInChI=1S/C23H26FN5O2/c1-22(2)9-14(10-23(3,4)31-22)16-11-25-21(29-13-27-28-20(16)29)26-12-17-15-7-8-30-19(15)6-5-18(17)24/h5-6,9,11,13H,7-8,10,12H2,1-4H3,(H,25,26)
InChIKeyLXODDFRAFZGHBG-UHFFFAOYSA-N
XLogP4.17
TPSA73.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2,2,6,6-tetramethyl-3H-pyran-4-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-(2,2,6,6-tetramethyl-3H-pyran-4-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-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (CID 138516355) is N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2,2,6,6-tetramethyl-3H-pyran-4-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-(2,2,6,6-tetramethyl-3H-pyran-4-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-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is CC1(C)C=C(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC(C)(C)O1.
What is the InChIKey of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The InChIKey is LXODDFRAFZGHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O2/c1-22(2)9-14(10-23(3,4)31-22)16-11-25-21(29-13-27-28-20(16)29)26-12-17-15-7-8-30-19(15)6-5-18(17)24/h5-6,9,11,13H,7-8,10,12H2,1-4H3,(H,25,26).
What are the key properties of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine has a molecular weight of 423.49 g/mol, XLogP of 4.17, 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-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is sourced from PubChem (CID 138516355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).