[3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylphenyl]-[3-hydroxy-5,5-dimethyl-2-(2-methylpropyl)piperidin-1-yl]methanone

C30H37ClN4O2S — CID 167014104

About [3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylphenyl]-[3-hydroxy-5,5-dimethyl-2-(2-methylpropyl)piperidin-1-yl]methanone

[3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylphenyl]-[3-hydroxy-5,5-dimethyl-2-(2-methylpropyl)piperidin-1-yl]methanone (PubChem CID 167014104) has the molecular formula C30H37ClN4O2S and a molecular weight of 553.17 g/mol. Its IUPAC name is [3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylphenyl]-[3-hydroxy-5,5-dimethyl-2-(2-methylpropyl)piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylphenyl]-[3-hydroxy-5,5-dimethyl-2-(2-methylpropyl)piperidin-1-yl]methanone
• PubChem CID: 167014104
• Molecular Formula: C30H37ClN4O2S
• Molecular Weight: 553.17 g/mol
• Exact Mass: 552.23
• IUPAC Name: [3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylphenyl]-[3-hydroxy-5,5-dimethyl-2-(2-methylpropyl)piperidin-1-yl]methanone
• SMILES: Cc1cccc(C)c1-c1cc(Cl)nc(NSc2cccc(C(=O)N3CC(C)(C)CC(O)C3CC(C)C)c2)n1
• InChI: InChI=1S/C30H37ClN4O2S/c1-18(2)13-24-25(36)16-30(5,6)17-35(24)28(37)21-11-8-12-22(14-21)38-34-29-32-23(15-26(31)33-29)27-19(3)9-7-10-20(27)4/h7-12,14-15,18,24-25,36H,13,16-17H2,1-6H3,(H,32,33,34)
• InChIKey: OMRJRIZVKFUQGE-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 78.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.17
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylphenyl]-[3-hydroxy-5,5-dimethyl-2-(2-methylpropyl)piperidin-1-yl]methanone?

The IUPAC name of [3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylphenyl]-[3-hydroxy-5,5-dimethyl-2-(2-methylpropyl)piperidin-1-yl]methanone (CID 167014104) is [3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylphenyl]-[3-hydroxy-5,5-dimethyl-2-(2-methylpropyl)piperidin-1-yl]methanone.

What is the SMILES notation for [3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylphenyl]-[3-hydroxy-5,5-dimethyl-2-(2-methylpropyl)piperidin-1-yl]methanone?

The canonical SMILES for [3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylphenyl]-[3-hydroxy-5,5-dimethyl-2-(2-methylpropyl)piperidin-1-yl]methanone is Cc1cccc(C)c1-c1cc(Cl)nc(NSc2cccc(C(=O)N3CC(C)(C)CC(O)C3CC(C)C)c2)n1.

What is the InChIKey of [3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylphenyl]-[3-hydroxy-5,5-dimethyl-2-(2-methylpropyl)piperidin-1-yl]methanone?

The InChIKey is OMRJRIZVKFUQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClN4O2S/c1-18(2)13-24-25(36)16-30(5,6)17-35(24)28(37)21-11-8-12-22(14-21)38-34-29-32-23(15-26(31)33-29)27-19(3)9-7-10-20(27)4/h7-12,14-15,18,24-25,36H,13,16-17H2,1-6H3,(H,32,33,34).

What are the key properties of [3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylphenyl]-[3-hydroxy-5,5-dimethyl-2-(2-methylpropyl)piperidin-1-yl]methanone?

[3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylphenyl]-[3-hydroxy-5,5-dimethyl-2-(2-methylpropyl)piperidin-1-yl]methanone has a molecular weight of 553.17 g/mol, XLogP of 7.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylphenyl]-[3-hydroxy-5,5-dimethyl-2-(2-methylpropyl)piperidin-1-yl]methanone is sourced from PubChem (CID 167014104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).