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

C23H22FN5O3S — CID 139346176

IUPAC4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidin-8-yl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cncc23)cc1
InChIInChI=1S/C23H22FN5O3S/c1-28(2)33(30,31)16-5-3-15(4-6-16)18-11-26-23(29-14-25-13-21(18)29)27-12-19-17-9-10-32-22(17)8-7-20(19)24/h3-8,11,13-14H,9-10,12H2,1-2H3,(H,26,27)
InChIKeyIXOMXHCRZBPDTM-UHFFFAOYSA-N
MW467.53 g/mol
LogP3.33
Rot. Bonds6

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

4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidin-8-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 139346176) has the molecular formula C23H22FN5O3S and a molecular weight of 467.53 g/mol. Its IUPAC name is 4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidin-8-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidin-8-yl]-N,N-dimethylbenzenesulfonamide
PubChem CID139346176
Molecular FormulaC23H22FN5O3S
Molecular Weight467.53 g/mol
Exact Mass467.14
IUPAC Name4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidin-8-yl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cncc23)cc1
InChIInChI=1S/C23H22FN5O3S/c1-28(2)33(30,31)16-5-3-15(4-6-16)18-11-26-23(29-14-25-13-21(18)29)27-12-19-17-9-10-32-22(17)8-7-20(19)24/h3-8,11,13-14H,9-10,12H2,1-2H3,(H,26,27)
InChIKeyIXOMXHCRZBPDTM-UHFFFAOYSA-N
XLogP3.33
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidin-8-yl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidin-8-yl]-N,N-dimethylbenzenesulfonamide (CID 139346176) is 4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidin-8-yl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidin-8-yl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidin-8-yl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cncc23)cc1.
What is the InChIKey of 4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidin-8-yl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is IXOMXHCRZBPDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O3S/c1-28(2)33(30,31)16-5-3-15(4-6-16)18-11-26-23(29-14-25-13-21(18)29)27-12-19-17-9-10-32-22(17)8-7-20(19)24/h3-8,11,13-14H,9-10,12H2,1-2H3,(H,26,27).
What are the key properties of 4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidin-8-yl]-N,N-dimethylbenzenesulfonamide?
4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidin-8-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 467.53 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidin-8-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 139346176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).