[1-(4-chlorophenyl)cyclopropyl]-[3-[6-(2,6-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)sulfanylamino]pyrimidin-4-yl]oxyazetidin-1-yl]methanone

C29H29ClN6O2S — CID 163247238

About [1-(4-chlorophenyl)cyclopropyl]-[3-[6-(2,6-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)sulfanylamino]pyrimidin-4-yl]oxyazetidin-1-yl]methanone

[1-(4-chlorophenyl)cyclopropyl]-[3-[6-(2,6-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)sulfanylamino]pyrimidin-4-yl]oxyazetidin-1-yl]methanone (PubChem CID 163247238) has the molecular formula C29H29ClN6O2S and a molecular weight of 561.11 g/mol. Its IUPAC name is [1-(4-chlorophenyl)cyclopropyl]-[3-[6-(2,6-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)sulfanylamino]pyrimidin-4-yl]oxyazetidin-1-yl]methanone.

Molecular Properties

• Compound Name: [1-(4-chlorophenyl)cyclopropyl]-[3-[6-(2,6-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)sulfanylamino]pyrimidin-4-yl]oxyazetidin-1-yl]methanone
• PubChem CID: 163247238
• Molecular Formula: C29H29ClN6O2S
• Molecular Weight: 561.11 g/mol
• Exact Mass: 560.18
• IUPAC Name: [1-(4-chlorophenyl)cyclopropyl]-[3-[6-(2,6-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)sulfanylamino]pyrimidin-4-yl]oxyazetidin-1-yl]methanone
• SMILES: Cc1cccc(C)c1-c1cc(OC2CN(C(=O)C3(c4ccc(Cl)cc4)CC3)C2)nc(NSc2cnn(C)c2)n1
• InChI: InChI=1S/C29H29ClN6O2S/c1-18-5-4-6-19(2)26(18)24-13-25(33-28(32-24)34-39-23-14-31-35(3)17-23)38-22-15-36(16-22)27(37)29(11-12-29)20-7-9-21(30)10-8-20/h4-10,13-14,17,22H,11-12,15-16H2,1-3H3,(H,32,33,34)
• InChIKey: HBELZRVGBGMEBD-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 85.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.11
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)cyclopropyl]-[3-[6-(2,6-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)sulfanylamino]pyrimidin-4-yl]oxyazetidin-1-yl]methanone?

The IUPAC name of [1-(4-chlorophenyl)cyclopropyl]-[3-[6-(2,6-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)sulfanylamino]pyrimidin-4-yl]oxyazetidin-1-yl]methanone (CID 163247238) is [1-(4-chlorophenyl)cyclopropyl]-[3-[6-(2,6-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)sulfanylamino]pyrimidin-4-yl]oxyazetidin-1-yl]methanone.

What is the SMILES notation for [1-(4-chlorophenyl)cyclopropyl]-[3-[6-(2,6-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)sulfanylamino]pyrimidin-4-yl]oxyazetidin-1-yl]methanone?

The canonical SMILES for [1-(4-chlorophenyl)cyclopropyl]-[3-[6-(2,6-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)sulfanylamino]pyrimidin-4-yl]oxyazetidin-1-yl]methanone is Cc1cccc(C)c1-c1cc(OC2CN(C(=O)C3(c4ccc(Cl)cc4)CC3)C2)nc(NSc2cnn(C)c2)n1.

What is the InChIKey of [1-(4-chlorophenyl)cyclopropyl]-[3-[6-(2,6-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)sulfanylamino]pyrimidin-4-yl]oxyazetidin-1-yl]methanone?

The InChIKey is HBELZRVGBGMEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN6O2S/c1-18-5-4-6-19(2)26(18)24-13-25(33-28(32-24)34-39-23-14-31-35(3)17-23)38-22-15-36(16-22)27(37)29(11-12-29)20-7-9-21(30)10-8-20/h4-10,13-14,17,22H,11-12,15-16H2,1-3H3,(H,32,33,34).

What are the key properties of [1-(4-chlorophenyl)cyclopropyl]-[3-[6-(2,6-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)sulfanylamino]pyrimidin-4-yl]oxyazetidin-1-yl]methanone?

[1-(4-chlorophenyl)cyclopropyl]-[3-[6-(2,6-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)sulfanylamino]pyrimidin-4-yl]oxyazetidin-1-yl]methanone has a molecular weight of 561.11 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(4-chlorophenyl)cyclopropyl]-[3-[6-(2,6-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)sulfanylamino]pyrimidin-4-yl]oxyazetidin-1-yl]methanone is sourced from PubChem (CID 163247238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).