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

C20H19FN6O3S — CID 155580148

IUPACN-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(1-methylpyrazol-4-yl)-1-methylsulfonylimidazo[1,5-c]pyrimidin-5-amine
SMILESCn1cc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnc(S(C)(=O)=O)c23)cn1
InChIInChI=1S/C20H19FN6O3S/c1-26-10-12(7-25-26)14-8-22-20(27-11-24-19(18(14)27)31(2,28)29)23-9-15-13-5-6-30-17(13)4-3-16(15)21/h3-4,7-8,10-11H,5-6,9H2,1-2H3,(H,22,23)
InChIKeyIEJBULVHHQXFQG-UHFFFAOYSA-N
MW442.48 g/mol
LogP2.22
Rot. Bonds5

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

N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(1-methylpyrazol-4-yl)-1-methylsulfonylimidazo[1,5-c]pyrimidin-5-amine (PubChem CID 155580148) has the molecular formula C20H19FN6O3S and a molecular weight of 442.48 g/mol. Its IUPAC name is N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(1-methylpyrazol-4-yl)-1-methylsulfonylimidazo[1,5-c]pyrimidin-5-amine.

Molecular Properties

Compound NameN-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(1-methylpyrazol-4-yl)-1-methylsulfonylimidazo[1,5-c]pyrimidin-5-amine
PubChem CID155580148
Molecular FormulaC20H19FN6O3S
Molecular Weight442.48 g/mol
Exact Mass442.12
IUPAC NameN-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(1-methylpyrazol-4-yl)-1-methylsulfonylimidazo[1,5-c]pyrimidin-5-amine
SMILESCn1cc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnc(S(C)(=O)=O)c23)cn1
InChIInChI=1S/C20H19FN6O3S/c1-26-10-12(7-25-26)14-8-22-20(27-11-24-19(18(14)27)31(2,28)29)23-9-15-13-5-6-30-17(13)4-3-16(15)21/h3-4,7-8,10-11H,5-6,9H2,1-2H3,(H,22,23)
InChIKeyIEJBULVHHQXFQG-UHFFFAOYSA-N
XLogP2.22
TPSA103.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 52.22
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]-8-(1-methylpyrazol-4-yl)-1-methylsulfonylimidazo[1,5-c]pyrimidin-5-amine?
The IUPAC name of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(1-methylpyrazol-4-yl)-1-methylsulfonylimidazo[1,5-c]pyrimidin-5-amine (CID 155580148) is N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(1-methylpyrazol-4-yl)-1-methylsulfonylimidazo[1,5-c]pyrimidin-5-amine.
What is the SMILES notation for N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(1-methylpyrazol-4-yl)-1-methylsulfonylimidazo[1,5-c]pyrimidin-5-amine?
The canonical SMILES for N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(1-methylpyrazol-4-yl)-1-methylsulfonylimidazo[1,5-c]pyrimidin-5-amine is Cn1cc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnc(S(C)(=O)=O)c23)cn1.
What is the InChIKey of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(1-methylpyrazol-4-yl)-1-methylsulfonylimidazo[1,5-c]pyrimidin-5-amine?
The InChIKey is IEJBULVHHQXFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN6O3S/c1-26-10-12(7-25-26)14-8-22-20(27-11-24-19(18(14)27)31(2,28)29)23-9-15-13-5-6-30-17(13)4-3-16(15)21/h3-4,7-8,10-11H,5-6,9H2,1-2H3,(H,22,23).
What are the key properties of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(1-methylpyrazol-4-yl)-1-methylsulfonylimidazo[1,5-c]pyrimidin-5-amine?
N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(1-methylpyrazol-4-yl)-1-methylsulfonylimidazo[1,5-c]pyrimidin-5-amine has a molecular weight of 442.48 g/mol, XLogP of 2.22, 5 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]-8-(1-methylpyrazol-4-yl)-1-methylsulfonylimidazo[1,5-c]pyrimidin-5-amine is sourced from PubChem (CID 155580148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).