5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-N,N-dimethylpyridine-2-carboxamide

C22H20FN7O2 — CID 121432986

IUPAC5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-N,N-dimethylpyridine-2-carboxamide
SMILESCN(C)C(=O)c1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)cn1
InChIInChI=1S/C22H20FN7O2/c1-29(2)21(31)18-5-3-13(9-24-18)15-10-25-22(30-12-27-28-20(15)30)26-11-16-14-7-8-32-19(14)6-4-17(16)23/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,25,26)
InChIKeyKBJMHUHSYLAULW-UHFFFAOYSA-N
MW433.45 g/mol
LogP2.57
Rot. Bonds5

About 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-N,N-dimethylpyridine-2-carboxamide

5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-N,N-dimethylpyridine-2-carboxamide (PubChem CID 121432986) has the molecular formula C22H20FN7O2 and a molecular weight of 433.45 g/mol. Its IUPAC name is 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-N,N-dimethylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-N,N-dimethylpyridine-2-carboxamide
PubChem CID121432986
Molecular FormulaC22H20FN7O2
Molecular Weight433.45 g/mol
Exact Mass433.17
IUPAC Name5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-N,N-dimethylpyridine-2-carboxamide
SMILESCN(C)C(=O)c1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)cn1
InChIInChI=1S/C22H20FN7O2/c1-29(2)21(31)18-5-3-13(9-24-18)15-10-25-22(30-12-27-28-20(15)30)26-11-16-14-7-8-32-19(14)6-4-17(16)23/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,25,26)
InChIKeyKBJMHUHSYLAULW-UHFFFAOYSA-N
XLogP2.57
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.45
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-N,N-dimethylpyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-N,N-dimethylpyridine-2-carboxamide?
The IUPAC name of 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-N,N-dimethylpyridine-2-carboxamide (CID 121432986) is 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-N,N-dimethylpyridine-2-carboxamide.
What is the SMILES notation for 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-N,N-dimethylpyridine-2-carboxamide?
The canonical SMILES for 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-N,N-dimethylpyridine-2-carboxamide is CN(C)C(=O)c1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)cn1.
What is the InChIKey of 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-N,N-dimethylpyridine-2-carboxamide?
The InChIKey is KBJMHUHSYLAULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN7O2/c1-29(2)21(31)18-5-3-13(9-24-18)15-10-25-22(30-12-27-28-20(15)30)26-11-16-14-7-8-32-19(14)6-4-17(16)23/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,25,26).
What are the key properties of 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-N,N-dimethylpyridine-2-carboxamide?
5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-N,N-dimethylpyridine-2-carboxamide has a molecular weight of 433.45 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-N,N-dimethylpyridine-2-carboxamide is sourced from PubChem (CID 121432986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).