3-[[4-[5-chloro-2-[(3S)-5,5-dimethylpiperidin-3-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

C28H31ClN4O3S — CID 138609845

About 3-[[4-[5-chloro-2-[(3S)-5,5-dimethylpiperidin-3-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

3-[[4-[5-chloro-2-[(3S)-5,5-dimethylpiperidin-3-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 138609845) has the molecular formula C28H31ClN4O3S and a molecular weight of 539.10 g/mol. Its IUPAC name is 3-[[4-[5-chloro-2-[(3S)-5,5-dimethylpiperidin-3-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

• Compound Name: 3-[[4-[5-chloro-2-[(3S)-5,5-dimethylpiperidin-3-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
• PubChem CID: 138609845
• Molecular Formula: C28H31ClN4O3S
• Molecular Weight: 539.10 g/mol
• Exact Mass: 538.18
• IUPAC Name: 3-[[4-[5-chloro-2-[(3S)-5,5-dimethylpiperidin-3-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
• SMILES: Cc1cc(Cl)cc(-c2ncnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1O[C@@H]1CNCC(C)(C)C1
• InChI: InChI=1S/C28H31ClN4O3S/c1-14-6-15(29)7-18(23(14)36-16-9-27(2,3)12-30-10-16)22-24-19(31-13-32-22)8-17(37-24)11-33-25(34)20-21(26(33)35)28(20,4)5/h6-8,13,16,20-21,30H,9-12H2,1-5H3/t16-,20?,21?/m0/s1
• InChIKey: PCRVQMMPRQCZCZ-ATIQYGATSA-N
• XLogP: 5.23
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.10
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-chloro-2-[(3S)-5,5-dimethylpiperidin-3-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?

The IUPAC name of 3-[[4-[5-chloro-2-[(3S)-5,5-dimethylpiperidin-3-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 138609845) is 3-[[4-[5-chloro-2-[(3S)-5,5-dimethylpiperidin-3-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.

What is the SMILES notation for 3-[[4-[5-chloro-2-[(3S)-5,5-dimethylpiperidin-3-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?

The canonical SMILES for 3-[[4-[5-chloro-2-[(3S)-5,5-dimethylpiperidin-3-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is Cc1cc(Cl)cc(-c2ncnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1O[C@@H]1CNCC(C)(C)C1.

What is the InChIKey of 3-[[4-[5-chloro-2-[(3S)-5,5-dimethylpiperidin-3-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?

The InChIKey is PCRVQMMPRQCZCZ-ATIQYGATSA-N. The full InChI is InChI=1S/C28H31ClN4O3S/c1-14-6-15(29)7-18(23(14)36-16-9-27(2,3)12-30-10-16)22-24-19(31-13-32-22)8-17(37-24)11-33-25(34)20-21(26(33)35)28(20,4)5/h6-8,13,16,20-21,30H,9-12H2,1-5H3/t16-,20?,21?/m0/s1.

What are the key properties of 3-[[4-[5-chloro-2-[(3S)-5,5-dimethylpiperidin-3-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?

3-[[4-[5-chloro-2-[(3S)-5,5-dimethylpiperidin-3-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 539.10 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[5-chloro-2-[(3S)-5,5-dimethylpiperidin-3-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 138609845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).