N-[4-(1-acetylpyrrolidin-3-yl)oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide

C22H26N6O4S — CID 170393858

IUPACN-[4-(1-acetylpyrrolidin-3-yl)oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
SMILESCC(=O)N1CCC(Oc2cc(-c3c(C)cccc3C)nc(NS(=O)(=O)c3cnn(C)c3)n2)C1
InChIInChI=1S/C22H26N6O4S/c1-14-6-5-7-15(2)21(14)19-10-20(32-17-8-9-28(12-17)16(3)29)25-22(24-19)26-33(30,31)18-11-23-27(4)13-18/h5-7,10-11,13,17H,8-9,12H2,1-4H3,(H,24,25,26)
InChIKeyVASPAWVFEXXOBX-UHFFFAOYSA-N
MW470.56 g/mol
LogP2.29
Rot. Bonds6

About N-[4-(1-acetylpyrrolidin-3-yl)oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide

N-[4-(1-acetylpyrrolidin-3-yl)oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide (PubChem CID 170393858) has the molecular formula C22H26N6O4S and a molecular weight of 470.56 g/mol. Its IUPAC name is N-[4-(1-acetylpyrrolidin-3-yl)oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[4-(1-acetylpyrrolidin-3-yl)oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
PubChem CID170393858
Molecular FormulaC22H26N6O4S
Molecular Weight470.56 g/mol
Exact Mass470.17
IUPAC NameN-[4-(1-acetylpyrrolidin-3-yl)oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
SMILESCC(=O)N1CCC(Oc2cc(-c3c(C)cccc3C)nc(NS(=O)(=O)c3cnn(C)c3)n2)C1
InChIInChI=1S/C22H26N6O4S/c1-14-6-5-7-15(2)21(14)19-10-20(32-17-8-9-28(12-17)16(3)29)25-22(24-19)26-33(30,31)18-11-23-27(4)13-18/h5-7,10-11,13,17H,8-9,12H2,1-4H3,(H,24,25,26)
InChIKeyVASPAWVFEXXOBX-UHFFFAOYSA-N
XLogP2.29
TPSA119.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.56
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-(2,6-dimethylphenyl)-6-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)pyrrolidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 170409968
N-[4-(2,6-dimethylphenyl)-6-[1-[2-(4-propan-2-ylphenyl)acetyl]pyrrolidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 170393699
N-[4-(2,6-dimethylphenyl)-6-[1-(2-pyrrol-1-ylbenzoyl)pyrrolidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 163247846
N-[4-cyclohexyloxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 170392599
tert-butyl N-[(2S)-1-[3-[6-(2,6-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)sulfonylamino]pyrimidin-4-yl]oxypyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-N-methylcarbamate
CID 170393747
N-[4-[3-[6-(2,6-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)sulfonylamino]pyrimidin-4-yl]oxyazetidine-1-carbonyl]phenyl]acetamide
CID 170409166
N-[4-(2,6-dimethylphenyl)-6-[1-(2-phenylethyl)pyrrolidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 170393897
N-[4-(2,6-dimethylphenyl)-6-[1-[4-(3-methylphenyl)oxane-4-carbonyl]pyrrolidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 170393681
N-[4-[1-[2-(3,5-dimethylphenoxy)acetyl]azetidin-3-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 170408913
N-[4-(2,6-dimethylphenyl)-6-[1-(4-oxo-4-phenylbutanoyl)azetidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 170393628
N-[4-(2,6-dimethylphenyl)-6-[1-(3-ethoxybenzoyl)azetidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 170408701
N-[4-[1-(3-chloro-4-hydroxybenzoyl)azetidin-3-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 170409105

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-acetylpyrrolidin-3-yl)oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?
The IUPAC name of N-[4-(1-acetylpyrrolidin-3-yl)oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide (CID 170393858) is N-[4-(1-acetylpyrrolidin-3-yl)oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[4-(1-acetylpyrrolidin-3-yl)oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?
The canonical SMILES for N-[4-(1-acetylpyrrolidin-3-yl)oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide is CC(=O)N1CCC(Oc2cc(-c3c(C)cccc3C)nc(NS(=O)(=O)c3cnn(C)c3)n2)C1.
What is the InChIKey of N-[4-(1-acetylpyrrolidin-3-yl)oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?
The InChIKey is VASPAWVFEXXOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O4S/c1-14-6-5-7-15(2)21(14)19-10-20(32-17-8-9-28(12-17)16(3)29)25-22(24-19)26-33(30,31)18-11-23-27(4)13-18/h5-7,10-11,13,17H,8-9,12H2,1-4H3,(H,24,25,26).
What are the key properties of N-[4-(1-acetylpyrrolidin-3-yl)oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?
N-[4-(1-acetylpyrrolidin-3-yl)oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide has a molecular weight of 470.56 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-acetylpyrrolidin-3-yl)oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 170393858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).