N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-methylsulfonyl-8-(4-methylsulfonylphenyl)imidazo[1,5-c]pyrimidin-5-amine

C23H21FN4O5S2 — CID 139346201

IUPACN-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-methylsulfonyl-8-(4-methylsulfonylphenyl)imidazo[1,5-c]pyrimidin-5-amine
SMILESCS(=O)(=O)c1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnc(S(C)(=O)=O)c23)cc1
InChIInChI=1S/C23H21FN4O5S2/c1-34(29,30)15-5-3-14(4-6-15)17-11-25-23(28-13-27-22(21(17)28)35(2,31)32)26-12-18-16-9-10-33-20(16)8-7-19(18)24/h3-8,11,13H,9-10,12H2,1-2H3,(H,25,26)
InChIKeyJOAXXJJQMAVHPP-UHFFFAOYSA-N
MW516.58 g/mol
LogP2.89
Rot. Bonds6

About N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-methylsulfonyl-8-(4-methylsulfonylphenyl)imidazo[1,5-c]pyrimidin-5-amine

N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-methylsulfonyl-8-(4-methylsulfonylphenyl)imidazo[1,5-c]pyrimidin-5-amine (PubChem CID 139346201) has the molecular formula C23H21FN4O5S2 and a molecular weight of 516.58 g/mol. Its IUPAC name is N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-methylsulfonyl-8-(4-methylsulfonylphenyl)imidazo[1,5-c]pyrimidin-5-amine.

Molecular Properties

Compound NameN-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-methylsulfonyl-8-(4-methylsulfonylphenyl)imidazo[1,5-c]pyrimidin-5-amine
PubChem CID139346201
Molecular FormulaC23H21FN4O5S2
Molecular Weight516.58 g/mol
Exact Mass516.09
IUPAC NameN-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-methylsulfonyl-8-(4-methylsulfonylphenyl)imidazo[1,5-c]pyrimidin-5-amine
SMILESCS(=O)(=O)c1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnc(S(C)(=O)=O)c23)cc1
InChIInChI=1S/C23H21FN4O5S2/c1-34(29,30)15-5-3-14(4-6-15)17-11-25-23(28-13-27-22(21(17)28)35(2,31)32)26-12-18-16-9-10-33-20(16)8-7-19(18)24/h3-8,11,13H,9-10,12H2,1-2H3,(H,25,26)
InChIKeyJOAXXJJQMAVHPP-UHFFFAOYSA-N
XLogP2.89
TPSA119.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.58
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-methylsulfonyl-8-(4-methylsulfonylphenyl)imidazo[1,5-c]pyrimidin-5-amine?
The IUPAC name of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-methylsulfonyl-8-(4-methylsulfonylphenyl)imidazo[1,5-c]pyrimidin-5-amine (CID 139346201) is N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-methylsulfonyl-8-(4-methylsulfonylphenyl)imidazo[1,5-c]pyrimidin-5-amine.
What is the SMILES notation for N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-methylsulfonyl-8-(4-methylsulfonylphenyl)imidazo[1,5-c]pyrimidin-5-amine?
The canonical SMILES for N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-methylsulfonyl-8-(4-methylsulfonylphenyl)imidazo[1,5-c]pyrimidin-5-amine is CS(=O)(=O)c1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnc(S(C)(=O)=O)c23)cc1.
What is the InChIKey of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-methylsulfonyl-8-(4-methylsulfonylphenyl)imidazo[1,5-c]pyrimidin-5-amine?
The InChIKey is JOAXXJJQMAVHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O5S2/c1-34(29,30)15-5-3-14(4-6-15)17-11-25-23(28-13-27-22(21(17)28)35(2,31)32)26-12-18-16-9-10-33-20(16)8-7-19(18)24/h3-8,11,13H,9-10,12H2,1-2H3,(H,25,26).
What are the key properties of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-methylsulfonyl-8-(4-methylsulfonylphenyl)imidazo[1,5-c]pyrimidin-5-amine?
N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-methylsulfonyl-8-(4-methylsulfonylphenyl)imidazo[1,5-c]pyrimidin-5-amine has a molecular weight of 516.58 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-methylsulfonyl-8-(4-methylsulfonylphenyl)imidazo[1,5-c]pyrimidin-5-amine is sourced from PubChem (CID 139346201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).