N,2-dimethyl-6-[2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxy-7,7a-dihydro-1-benzofuran-3-carboxamide

C25H28N4O6S — CID 91562439

IUPACN,2-dimethyl-6-[2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxy-7,7a-dihydro-1-benzofuran-3-carboxamide
SMILESCNC(=O)C1=C(C)OC2CC(Oc3ccnc(Nc4cccc(OCCCS(C)(=O)=O)c4)n3)=CC=C12
InChIInChI=1S/C25H28N4O6S/c1-16-23(24(30)26-2)20-9-8-19(15-21(20)34-16)35-22-10-11-27-25(29-22)28-17-6-4-7-18(14-17)33-12-5-13-36(3,31)32/h4,6-11,14,21H,5,12-13,15H2,1-3H3,(H,26,30)(H,27,28,29)
InChIKeyXUGTZLPIIBVOMG-UHFFFAOYSA-N
MW512.59 g/mol
LogP3.05
Rot. Bonds10

About N,2-dimethyl-6-[2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxy-7,7a-dihydro-1-benzofuran-3-carboxamide

N,2-dimethyl-6-[2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxy-7,7a-dihydro-1-benzofuran-3-carboxamide (PubChem CID 91562439) has the molecular formula C25H28N4O6S and a molecular weight of 512.59 g/mol. Its IUPAC name is N,2-dimethyl-6-[2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxy-7,7a-dihydro-1-benzofuran-3-carboxamide.

Molecular Properties

Compound NameN,2-dimethyl-6-[2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxy-7,7a-dihydro-1-benzofuran-3-carboxamide
PubChem CID91562439
Molecular FormulaC25H28N4O6S
Molecular Weight512.59 g/mol
Exact Mass512.17
IUPAC NameN,2-dimethyl-6-[2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxy-7,7a-dihydro-1-benzofuran-3-carboxamide
SMILESCNC(=O)C1=C(C)OC2CC(Oc3ccnc(Nc4cccc(OCCCS(C)(=O)=O)c4)n3)=CC=C12
InChIInChI=1S/C25H28N4O6S/c1-16-23(24(30)26-2)20-9-8-19(15-21(20)34-16)35-22-10-11-27-25(29-22)28-17-6-4-7-18(14-17)33-12-5-13-36(3,31)32/h4,6-11,14,21H,5,12-13,15H2,1-3H3,(H,26,30)(H,27,28,29)
InChIKeyXUGTZLPIIBVOMG-UHFFFAOYSA-N
XLogP3.05
TPSA128.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.59
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[2-[3-[2-(dimethylamino)butanoylamino]anilino]pyrimidin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide
CID 68551387
6-[2-[3-[(2-aminoacetyl)amino]anilino]pyrimidin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide
CID 59224752
N,2-dimethyl-6-[2-[3-[[2-(4-methylpiperidin-1-yl)acetyl]amino]anilino]pyrimidin-4-yl]oxy-1-benzofuran-3-carboxamide
CID 46182029
N-methyl-4-[[3-[[4-[[2-methyl-3-(methylcarbamoyl)-1-benzofuran-6-yl]oxy]pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxamide
CID 46182417
1-N'-[4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-[4-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide
CID 90644943
4-(4-fluorophenoxy)-N-[4-(2-methylsulfonylethyl)phenyl]pyrimidin-2-amine
CID 133398012
4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine
CID 59823290
4-(4-fluorophenoxy)-N-[4-(2-methoxyethoxy)phenyl]pyrimidin-2-amine
CID 56575483
4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[3-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]pyrimidin-2-amine
CID 71201555
N-[[4-[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide;methane
CID 159721575
1-[3-(2-methylsulfonylethoxy)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 95299403
N-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-naphthalen-1-yloxypyrimidin-2-amine
CID 151375324

Frequently Asked Questions

What is the IUPAC name of N,2-dimethyl-6-[2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxy-7,7a-dihydro-1-benzofuran-3-carboxamide?
The IUPAC name of N,2-dimethyl-6-[2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxy-7,7a-dihydro-1-benzofuran-3-carboxamide (CID 91562439) is N,2-dimethyl-6-[2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxy-7,7a-dihydro-1-benzofuran-3-carboxamide.
What is the SMILES notation for N,2-dimethyl-6-[2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxy-7,7a-dihydro-1-benzofuran-3-carboxamide?
The canonical SMILES for N,2-dimethyl-6-[2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxy-7,7a-dihydro-1-benzofuran-3-carboxamide is CNC(=O)C1=C(C)OC2CC(Oc3ccnc(Nc4cccc(OCCCS(C)(=O)=O)c4)n3)=CC=C12.
What is the InChIKey of N,2-dimethyl-6-[2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxy-7,7a-dihydro-1-benzofuran-3-carboxamide?
The InChIKey is XUGTZLPIIBVOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O6S/c1-16-23(24(30)26-2)20-9-8-19(15-21(20)34-16)35-22-10-11-27-25(29-22)28-17-6-4-7-18(14-17)33-12-5-13-36(3,31)32/h4,6-11,14,21H,5,12-13,15H2,1-3H3,(H,26,30)(H,27,28,29).
What are the key properties of N,2-dimethyl-6-[2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxy-7,7a-dihydro-1-benzofuran-3-carboxamide?
N,2-dimethyl-6-[2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxy-7,7a-dihydro-1-benzofuran-3-carboxamide has a molecular weight of 512.59 g/mol, XLogP of 3.05, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethyl-6-[2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxy-7,7a-dihydro-1-benzofuran-3-carboxamide is sourced from PubChem (CID 91562439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).