5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(4-methylsulfonylphenyl)imidazo[1,2-c]pyrimidine-2-carbonitrile

C23H18FN5O3S — CID 155788095

IUPAC5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(4-methylsulfonylphenyl)imidazo[1,2-c]pyrimidine-2-carbonitrile
SMILESCS(=O)(=O)c1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cc(C#N)nc23)cc1
InChIInChI=1S/C23H18FN5O3S/c1-33(30,31)16-4-2-14(3-5-16)18-11-26-23(29-13-15(10-25)28-22(18)29)27-12-19-17-8-9-32-21(17)7-6-20(19)24/h2-7,11,13H,8-9,12H2,1H3,(H,26,27)
InChIKeyOTMZQUYQWBEIIO-UHFFFAOYSA-N
MW463.49 g/mol
LogP3.36
Rot. Bonds5

About 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(4-methylsulfonylphenyl)imidazo[1,2-c]pyrimidine-2-carbonitrile

5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(4-methylsulfonylphenyl)imidazo[1,2-c]pyrimidine-2-carbonitrile (PubChem CID 155788095) has the molecular formula C23H18FN5O3S and a molecular weight of 463.49 g/mol. Its IUPAC name is 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(4-methylsulfonylphenyl)imidazo[1,2-c]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(4-methylsulfonylphenyl)imidazo[1,2-c]pyrimidine-2-carbonitrile
PubChem CID155788095
Molecular FormulaC23H18FN5O3S
Molecular Weight463.49 g/mol
Exact Mass463.11
IUPAC Name5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(4-methylsulfonylphenyl)imidazo[1,2-c]pyrimidine-2-carbonitrile
SMILESCS(=O)(=O)c1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cc(C#N)nc23)cc1
InChIInChI=1S/C23H18FN5O3S/c1-33(30,31)16-4-2-14(3-5-16)18-11-26-23(29-13-15(10-25)28-22(18)29)27-12-19-17-8-9-32-21(17)7-6-20(19)24/h2-7,11,13H,8-9,12H2,1H3,(H,26,27)
InChIKeyOTMZQUYQWBEIIO-UHFFFAOYSA-N
XLogP3.36
TPSA109.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(4-methylsulfonylphenyl)imidazo[1,2-c]pyrimidine-2-carbonitrile?
The IUPAC name of 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(4-methylsulfonylphenyl)imidazo[1,2-c]pyrimidine-2-carbonitrile (CID 155788095) is 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(4-methylsulfonylphenyl)imidazo[1,2-c]pyrimidine-2-carbonitrile.
What is the SMILES notation for 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(4-methylsulfonylphenyl)imidazo[1,2-c]pyrimidine-2-carbonitrile?
The canonical SMILES for 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(4-methylsulfonylphenyl)imidazo[1,2-c]pyrimidine-2-carbonitrile is CS(=O)(=O)c1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cc(C#N)nc23)cc1.
What is the InChIKey of 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(4-methylsulfonylphenyl)imidazo[1,2-c]pyrimidine-2-carbonitrile?
The InChIKey is OTMZQUYQWBEIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN5O3S/c1-33(30,31)16-4-2-14(3-5-16)18-11-26-23(29-13-15(10-25)28-22(18)29)27-12-19-17-8-9-32-21(17)7-6-20(19)24/h2-7,11,13H,8-9,12H2,1H3,(H,26,27).
What are the key properties of 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(4-methylsulfonylphenyl)imidazo[1,2-c]pyrimidine-2-carbonitrile?
5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(4-methylsulfonylphenyl)imidazo[1,2-c]pyrimidine-2-carbonitrile has a molecular weight of 463.49 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(4-methylsulfonylphenyl)imidazo[1,2-c]pyrimidine-2-carbonitrile is sourced from PubChem (CID 155788095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).