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

C23H19FN6O3S — CID 155788015

IUPAC4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cc(C#N)nc23)cc1
InChIInChI=1S/C23H19FN6O3S/c1-26-34(31,32)16-4-2-14(3-5-16)18-11-27-23(30-13-15(10-25)29-22(18)30)28-12-19-17-8-9-33-21(17)7-6-20(19)24/h2-7,11,13,26H,8-9,12H2,1H3,(H,27,28)
InChIKeyBEOXBKXWKLTLHX-UHFFFAOYSA-N
MW478.51 g/mol
LogP2.86
Rot. Bonds6

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

4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-N-methylbenzenesulfonamide (PubChem CID 155788015) has the molecular formula C23H19FN6O3S and a molecular weight of 478.51 g/mol. Its IUPAC name is 4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-N-methylbenzenesulfonamide
PubChem CID155788015
Molecular FormulaC23H19FN6O3S
Molecular Weight478.51 g/mol
Exact Mass478.12
IUPAC Name4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cc(C#N)nc23)cc1
InChIInChI=1S/C23H19FN6O3S/c1-26-34(31,32)16-4-2-14(3-5-16)18-11-27-23(30-13-15(10-25)29-22(18)30)28-12-19-17-8-9-33-21(17)7-6-20(19)24/h2-7,11,13,26H,8-9,12H2,1H3,(H,27,28)
InChIKeyBEOXBKXWKLTLHX-UHFFFAOYSA-N
XLogP2.86
TPSA121.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.51
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-N-methylbenzenesulfonamide (CID 155788015) is 4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cc(C#N)nc23)cc1.
What is the InChIKey of 4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-N-methylbenzenesulfonamide?
The InChIKey is BEOXBKXWKLTLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN6O3S/c1-26-34(31,32)16-4-2-14(3-5-16)18-11-27-23(30-13-15(10-25)29-22(18)30)28-12-19-17-8-9-33-21(17)7-6-20(19)24/h2-7,11,13,26H,8-9,12H2,1H3,(H,27,28).
What are the key properties of 4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-N-methylbenzenesulfonamide?
4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-N-methylbenzenesulfonamide has a molecular weight of 478.51 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 155788015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).