N-[4-[1-[2-(3,5-dimethylphenoxy)acetyl]azetidin-3-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide

C29H32N6O5S — CID 170408913

IUPACN-[4-[1-[2-(3,5-dimethylphenoxy)acetyl]azetidin-3-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
SMILESCc1cc(C)cc(OCC(=O)N2CC(Oc3cc(-c4c(C)cccc4C)nc(NS(=O)(=O)c4cnn(C)c4)n3)C2)c1
InChIInChI=1S/C29H32N6O5S/c1-18-9-19(2)11-22(10-18)39-17-27(36)35-14-23(15-35)40-26-12-25(28-20(3)7-6-8-21(28)4)31-29(32-26)33-41(37,38)24-13-30-34(5)16-24/h6-13,16,23H,14-15,17H2,1-5H3,(H,31,32,33)
InChIKeyXRNDNWHRHRZFOE-UHFFFAOYSA-N
MW576.68 g/mol
LogP3.58
Rot. Bonds9

About N-[4-[1-[2-(3,5-dimethylphenoxy)acetyl]azetidin-3-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide

N-[4-[1-[2-(3,5-dimethylphenoxy)acetyl]azetidin-3-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide (PubChem CID 170408913) has the molecular formula C29H32N6O5S and a molecular weight of 576.68 g/mol. Its IUPAC name is N-[4-[1-[2-(3,5-dimethylphenoxy)acetyl]azetidin-3-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[4-[1-[2-(3,5-dimethylphenoxy)acetyl]azetidin-3-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
PubChem CID170408913
Molecular FormulaC29H32N6O5S
Molecular Weight576.68 g/mol
Exact Mass576.22
IUPAC NameN-[4-[1-[2-(3,5-dimethylphenoxy)acetyl]azetidin-3-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
SMILESCc1cc(C)cc(OCC(=O)N2CC(Oc3cc(-c4c(C)cccc4C)nc(NS(=O)(=O)c4cnn(C)c4)n3)C2)c1
InChIInChI=1S/C29H32N6O5S/c1-18-9-19(2)11-22(10-18)39-17-27(36)35-14-23(15-35)40-26-12-25(28-20(3)7-6-8-21(28)4)31-29(32-26)33-41(37,38)24-13-30-34(5)16-24/h6-13,16,23H,14-15,17H2,1-5H3,(H,31,32,33)
InChIKeyXRNDNWHRHRZFOE-UHFFFAOYSA-N
XLogP3.58
TPSA128.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.68
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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-(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-(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-cyclohexyloxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 170392599
N-[4-(2,6-dimethylphenyl)-6-[1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]azetidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 170393605
N-[4-[1-(3-chloro-4-hydroxybenzoyl)azetidin-3-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 170409105
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-(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
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

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[2-(3,5-dimethylphenoxy)acetyl]azetidin-3-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?
The IUPAC name of 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) is N-[4-[1-[2-(3,5-dimethylphenoxy)acetyl]azetidin-3-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[4-[1-[2-(3,5-dimethylphenoxy)acetyl]azetidin-3-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?
The canonical SMILES for N-[4-[1-[2-(3,5-dimethylphenoxy)acetyl]azetidin-3-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide is Cc1cc(C)cc(OCC(=O)N2CC(Oc3cc(-c4c(C)cccc4C)nc(NS(=O)(=O)c4cnn(C)c4)n3)C2)c1.
What is the InChIKey of N-[4-[1-[2-(3,5-dimethylphenoxy)acetyl]azetidin-3-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?
The InChIKey is XRNDNWHRHRZFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O5S/c1-18-9-19(2)11-22(10-18)39-17-27(36)35-14-23(15-35)40-26-12-25(28-20(3)7-6-8-21(28)4)31-29(32-26)33-41(37,38)24-13-30-34(5)16-24/h6-13,16,23H,14-15,17H2,1-5H3,(H,31,32,33).
What are the key properties of N-[4-[1-[2-(3,5-dimethylphenoxy)acetyl]azetidin-3-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?
N-[4-[1-[2-(3,5-dimethylphenoxy)acetyl]azetidin-3-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide has a molecular weight of 576.68 g/mol, XLogP of 3.58, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[2-(3,5-dimethylphenoxy)acetyl]azetidin-3-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 170408913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).