N-[4-(2,6-dimethylphenyl)-6-[1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]azetidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide

C32H36N6O5S — CID 170393605

IUPACN-[4-(2,6-dimethylphenyl)-6-[1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]azetidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
SMILESCOc1ccc(C2(C(=O)N3CC(Oc4cc(-c5c(C)cccc5C)nc(NS(=O)(=O)c5cnn(C)c5)n4)C3)CCCC2)cc1
InChIInChI=1S/C32H36N6O5S/c1-21-8-7-9-22(2)29(21)27-16-28(35-31(34-27)36-44(40,41)26-17-33-37(3)20-26)43-25-18-38(19-25)30(39)32(14-5-6-15-32)23-10-12-24(42-4)13-11-23/h7-13,16-17,20,25H,5-6,14-15,18-19H2,1-4H3,(H,34,35,36)
InChIKeyOCEXTVDVBUXWTL-UHFFFAOYSA-N
MW616.74 g/mol
LogP4.40
Rot. Bonds9

About N-[4-(2,6-dimethylphenyl)-6-[1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]azetidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide

N-[4-(2,6-dimethylphenyl)-6-[1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]azetidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide (PubChem CID 170393605) has the molecular formula C32H36N6O5S and a molecular weight of 616.74 g/mol. Its IUPAC name is N-[4-(2,6-dimethylphenyl)-6-[1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]azetidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[4-(2,6-dimethylphenyl)-6-[1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]azetidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
PubChem CID170393605
Molecular FormulaC32H36N6O5S
Molecular Weight616.74 g/mol
Exact Mass616.25
IUPAC NameN-[4-(2,6-dimethylphenyl)-6-[1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]azetidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
SMILESCOc1ccc(C2(C(=O)N3CC(Oc4cc(-c5c(C)cccc5C)nc(NS(=O)(=O)c5cnn(C)c5)n4)C3)CCCC2)cc1
InChIInChI=1S/C32H36N6O5S/c1-21-8-7-9-22(2)29(21)27-16-28(35-31(34-27)36-44(40,41)26-17-33-37(3)20-26)43-25-18-38(19-25)30(39)32(14-5-6-15-32)23-10-12-24(42-4)13-11-23/h7-13,16-17,20,25H,5-6,14-15,18-19H2,1-4H3,(H,34,35,36)
InChIKeyOCEXTVDVBUXWTL-UHFFFAOYSA-N
XLogP4.40
TPSA128.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.74
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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-(1-acetylpyrrolidin-3-yl)oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 170393858
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-(2,2,3,3-tetramethylcyclopropanecarbonyl)pyrrolidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 170409968
N-[4-(2,6-dimethylphenyl)-6-[1-(3-ethoxybenzoyl)azetidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 170408701
N-[4-(2,6-dimethylphenyl)-6-[1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]azetidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 170408673
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-cyclohexyloxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 170392599
N-[4-[1-(2,1-benzoxazole-3-carbonyl)azetidin-3-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 163246907
N-[4-[1-(3-chloro-4-hydroxybenzoyl)azetidin-3-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 170409105
[1-(4-chlorophenyl)cyclopropyl]-[3-[6-(2,6-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)sulfanylamino]pyrimidin-4-yl]oxyazetidin-1-yl]methanone
CID 163247238

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,6-dimethylphenyl)-6-[1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]azetidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?
The IUPAC name of N-[4-(2,6-dimethylphenyl)-6-[1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]azetidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide (CID 170393605) is N-[4-(2,6-dimethylphenyl)-6-[1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]azetidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[4-(2,6-dimethylphenyl)-6-[1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]azetidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?
The canonical SMILES for N-[4-(2,6-dimethylphenyl)-6-[1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]azetidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide is COc1ccc(C2(C(=O)N3CC(Oc4cc(-c5c(C)cccc5C)nc(NS(=O)(=O)c5cnn(C)c5)n4)C3)CCCC2)cc1.
What is the InChIKey of N-[4-(2,6-dimethylphenyl)-6-[1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]azetidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?
The InChIKey is OCEXTVDVBUXWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O5S/c1-21-8-7-9-22(2)29(21)27-16-28(35-31(34-27)36-44(40,41)26-17-33-37(3)20-26)43-25-18-38(19-25)30(39)32(14-5-6-15-32)23-10-12-24(42-4)13-11-23/h7-13,16-17,20,25H,5-6,14-15,18-19H2,1-4H3,(H,34,35,36).
What are the key properties of N-[4-(2,6-dimethylphenyl)-6-[1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]azetidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?
N-[4-(2,6-dimethylphenyl)-6-[1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]azetidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide has a molecular weight of 616.74 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,6-dimethylphenyl)-6-[1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]azetidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 170393605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).