N-[4-[3-[6-(2,6-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)sulfonylamino]pyrimidin-4-yl]oxyazetidine-1-carbonyl]phenyl]acetamide

C28H29N7O5S — CID 170409166

About N-[4-[3-[6-(2,6-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)sulfonylamino]pyrimidin-4-yl]oxyazetidine-1-carbonyl]phenyl]acetamide

N-[4-[3-[6-(2,6-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)sulfonylamino]pyrimidin-4-yl]oxyazetidine-1-carbonyl]phenyl]acetamide (PubChem CID 170409166) has the molecular formula C28H29N7O5S and a molecular weight of 575.65 g/mol. Its IUPAC name is N-[4-[3-[6-(2,6-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)sulfonylamino]pyrimidin-4-yl]oxyazetidine-1-carbonyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[3-[6-(2,6-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)sulfonylamino]pyrimidin-4-yl]oxyazetidine-1-carbonyl]phenyl]acetamide
• PubChem CID: 170409166
• Molecular Formula: C28H29N7O5S
• Molecular Weight: 575.65 g/mol
• Exact Mass: 575.20
• IUPAC Name: N-[4-[3-[6-(2,6-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)sulfonylamino]pyrimidin-4-yl]oxyazetidine-1-carbonyl]phenyl]acetamide
• SMILES: CC(=O)Nc1ccc(C(=O)N2CC(Oc3cc(-c4c(C)cccc4C)nc(NS(=O)(=O)c4cnn(C)c4)n3)C2)cc1
• InChI: InChI=1S/C28H29N7O5S/c1-17-6-5-7-18(2)26(17)24-12-25(32-28(31-24)33-41(38,39)23-13-29-34(4)16-23)40-22-14-35(15-22)27(37)20-8-10-21(11-9-20)30-19(3)36/h5-13,16,22H,14-15H2,1-4H3,(H,30,36)(H,31,32,33)
• InChIKey: OXBGPISIQJYHJK-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 148.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.65
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[6-(2,6-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)sulfonylamino]pyrimidin-4-yl]oxyazetidine-1-carbonyl]phenyl]acetamide?

The IUPAC name of N-[4-[3-[6-(2,6-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)sulfonylamino]pyrimidin-4-yl]oxyazetidine-1-carbonyl]phenyl]acetamide (CID 170409166) is N-[4-[3-[6-(2,6-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)sulfonylamino]pyrimidin-4-yl]oxyazetidine-1-carbonyl]phenyl]acetamide.

What is the SMILES notation for N-[4-[3-[6-(2,6-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)sulfonylamino]pyrimidin-4-yl]oxyazetidine-1-carbonyl]phenyl]acetamide?

The canonical SMILES for N-[4-[3-[6-(2,6-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)sulfonylamino]pyrimidin-4-yl]oxyazetidine-1-carbonyl]phenyl]acetamide is CC(=O)Nc1ccc(C(=O)N2CC(Oc3cc(-c4c(C)cccc4C)nc(NS(=O)(=O)c4cnn(C)c4)n3)C2)cc1.

What is the InChIKey of N-[4-[3-[6-(2,6-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)sulfonylamino]pyrimidin-4-yl]oxyazetidine-1-carbonyl]phenyl]acetamide?

The InChIKey is OXBGPISIQJYHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O5S/c1-17-6-5-7-18(2)26(17)24-12-25(32-28(31-24)33-41(38,39)23-13-29-34(4)16-23)40-22-14-35(15-22)27(37)20-8-10-21(11-9-20)30-19(3)36/h5-13,16,22H,14-15H2,1-4H3,(H,30,36)(H,31,32,33).

What are the key properties of N-[4-[3-[6-(2,6-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)sulfonylamino]pyrimidin-4-yl]oxyazetidine-1-carbonyl]phenyl]acetamide?

N-[4-[3-[6-(2,6-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)sulfonylamino]pyrimidin-4-yl]oxyazetidine-1-carbonyl]phenyl]acetamide has a molecular weight of 575.65 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-[6-(2,6-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)sulfonylamino]pyrimidin-4-yl]oxyazetidine-1-carbonyl]phenyl]acetamide is sourced from PubChem (CID 170409166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).