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

C28H24FN5O3S — CID 139346151

IUPACN-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-(2-methyl-3-pyridinyl)-8-(4-methylsulfonylphenyl)imidazo[1,5-c]pyrimidin-5-amine
SMILESCc1ncccc1-c1ncn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3ccc(S(C)(=O)=O)cc3)c12
InChIInChI=1S/C28H24FN5O3S/c1-17-20(4-3-12-30-17)26-27-22(18-5-7-19(8-6-18)38(2,35)36)14-31-28(34(27)16-33-26)32-15-23-21-11-13-37-25(21)10-9-24(23)29/h3-10,12,14,16H,11,13,15H2,1-2H3,(H,31,32)
InChIKeyFKBKWMPYFFCAHA-UHFFFAOYSA-N
MW529.60 g/mol
LogP4.86
Rot. Bonds6

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

N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-(2-methyl-3-pyridinyl)-8-(4-methylsulfonylphenyl)imidazo[1,5-c]pyrimidin-5-amine (PubChem CID 139346151) has the molecular formula C28H24FN5O3S and a molecular weight of 529.60 g/mol. Its IUPAC name is N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-(2-methyl-3-pyridinyl)-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-(2-methyl-3-pyridinyl)-8-(4-methylsulfonylphenyl)imidazo[1,5-c]pyrimidin-5-amine
PubChem CID139346151
Molecular FormulaC28H24FN5O3S
Molecular Weight529.60 g/mol
Exact Mass529.16
IUPAC NameN-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-(2-methyl-3-pyridinyl)-8-(4-methylsulfonylphenyl)imidazo[1,5-c]pyrimidin-5-amine
SMILESCc1ncccc1-c1ncn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3ccc(S(C)(=O)=O)cc3)c12
InChIInChI=1S/C28H24FN5O3S/c1-17-20(4-3-12-30-17)26-27-22(18-5-7-19(8-6-18)38(2,35)36)14-31-28(34(27)16-33-26)32-15-23-21-11-13-37-25(21)10-9-24(23)29/h3-10,12,14,16H,11,13,15H2,1-2H3,(H,31,32)
InChIKeyFKBKWMPYFFCAHA-UHFFFAOYSA-N
XLogP4.86
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.60
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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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-(2-methyl-3-pyridinyl)-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-(2-methyl-3-pyridinyl)-8-(4-methylsulfonylphenyl)imidazo[1,5-c]pyrimidin-5-amine (CID 139346151) is N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-(2-methyl-3-pyridinyl)-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-(2-methyl-3-pyridinyl)-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-(2-methyl-3-pyridinyl)-8-(4-methylsulfonylphenyl)imidazo[1,5-c]pyrimidin-5-amine is Cc1ncccc1-c1ncn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3ccc(S(C)(=O)=O)cc3)c12.
What is the InChIKey of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-(2-methyl-3-pyridinyl)-8-(4-methylsulfonylphenyl)imidazo[1,5-c]pyrimidin-5-amine?
The InChIKey is FKBKWMPYFFCAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN5O3S/c1-17-20(4-3-12-30-17)26-27-22(18-5-7-19(8-6-18)38(2,35)36)14-31-28(34(27)16-33-26)32-15-23-21-11-13-37-25(21)10-9-24(23)29/h3-10,12,14,16H,11,13,15H2,1-2H3,(H,31,32).
What are the key properties of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-(2-methyl-3-pyridinyl)-8-(4-methylsulfonylphenyl)imidazo[1,5-c]pyrimidin-5-amine?
N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-(2-methyl-3-pyridinyl)-8-(4-methylsulfonylphenyl)imidazo[1,5-c]pyrimidin-5-amine has a molecular weight of 529.60 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-(2-methyl-3-pyridinyl)-8-(4-methylsulfonylphenyl)imidazo[1,5-c]pyrimidin-5-amine is sourced from PubChem (CID 139346151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).