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

C22H19FN4O3S — CID 155580147

IUPACN-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-methylsulfonyl-8-phenylimidazo[1,5-c]pyrimidin-5-amine
SMILESCS(=O)(=O)c1ncn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3ccccc3)c12
InChIInChI=1S/C22H19FN4O3S/c1-31(28,29)21-20-16(14-5-3-2-4-6-14)11-24-22(27(20)13-26-21)25-12-17-15-9-10-30-19(15)8-7-18(17)23/h2-8,11,13H,9-10,12H2,1H3,(H,24,25)
InChIKeyGKRHWNQUCGKEIK-UHFFFAOYSA-N
MW438.48 g/mol
LogP3.49
Rot. Bonds5

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

N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-methylsulfonyl-8-phenylimidazo[1,5-c]pyrimidin-5-amine (PubChem CID 155580147) has the molecular formula C22H19FN4O3S and a molecular weight of 438.48 g/mol. Its IUPAC name is N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-methylsulfonyl-8-phenylimidazo[1,5-c]pyrimidin-5-amine.

Molecular Properties

Compound NameN-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-methylsulfonyl-8-phenylimidazo[1,5-c]pyrimidin-5-amine
PubChem CID155580147
Molecular FormulaC22H19FN4O3S
Molecular Weight438.48 g/mol
Exact Mass438.12
IUPAC NameN-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-methylsulfonyl-8-phenylimidazo[1,5-c]pyrimidin-5-amine
SMILESCS(=O)(=O)c1ncn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3ccccc3)c12
InChIInChI=1S/C22H19FN4O3S/c1-31(28,29)21-20-16(14-5-3-2-4-6-14)11-24-22(27(20)13-26-21)25-12-17-15-9-10-30-19(15)8-7-18(17)23/h2-8,11,13H,9-10,12H2,1H3,(H,24,25)
InChIKeyGKRHWNQUCGKEIK-UHFFFAOYSA-N
XLogP3.49
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-phenylimidazo[1,5-c]pyrimidin-5-amine?
The IUPAC name of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-methylsulfonyl-8-phenylimidazo[1,5-c]pyrimidin-5-amine (CID 155580147) is N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-methylsulfonyl-8-phenylimidazo[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-phenylimidazo[1,5-c]pyrimidin-5-amine?
The canonical SMILES for N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-methylsulfonyl-8-phenylimidazo[1,5-c]pyrimidin-5-amine is CS(=O)(=O)c1ncn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3ccccc3)c12.
What is the InChIKey of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-methylsulfonyl-8-phenylimidazo[1,5-c]pyrimidin-5-amine?
The InChIKey is GKRHWNQUCGKEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O3S/c1-31(28,29)21-20-16(14-5-3-2-4-6-14)11-24-22(27(20)13-26-21)25-12-17-15-9-10-30-19(15)8-7-18(17)23/h2-8,11,13H,9-10,12H2,1H3,(H,24,25).
What are the key properties of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-methylsulfonyl-8-phenylimidazo[1,5-c]pyrimidin-5-amine?
N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-methylsulfonyl-8-phenylimidazo[1,5-c]pyrimidin-5-amine has a molecular weight of 438.48 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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-phenylimidazo[1,5-c]pyrimidin-5-amine is sourced from PubChem (CID 155580147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).