3-[2-[4-[5-chloro-2-[(3S,4R)-1-ethyl-3-methylpiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

C30H35ClN4O3S — CID 138610423

About 3-[2-[4-[5-chloro-2-[(3S,4R)-1-ethyl-3-methylpiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

3-[2-[4-[5-chloro-2-[(3S,4R)-1-ethyl-3-methylpiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 138610423) has the molecular formula C30H35ClN4O3S and a molecular weight of 567.16 g/mol. Its IUPAC name is 3-[2-[4-[5-chloro-2-[(3S,4R)-1-ethyl-3-methylpiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

• Compound Name: 3-[2-[4-[5-chloro-2-[(3S,4R)-1-ethyl-3-methylpiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
• PubChem CID: 138610423
• Molecular Formula: C30H35ClN4O3S
• Molecular Weight: 567.16 g/mol
• Exact Mass: 566.21
• IUPAC Name: 3-[2-[4-[5-chloro-2-[(3S,4R)-1-ethyl-3-methylpiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
• SMILES: CCN1CC[C@@H](Oc2c(C)cc(Cl)cc2-c2ncnc3cc(CCN4C(=O)C5C(C4=O)C5(C)C)sc23)[C@@H](C)C1
• InChI: InChI=1S/C30H35ClN4O3S/c1-6-34-9-8-22(17(3)14-34)38-26-16(2)11-18(31)12-20(26)25-27-21(32-15-33-25)13-19(39-27)7-10-35-28(36)23-24(29(35)37)30(23,4)5/h11-13,15,17,22-24H,6-10,14H2,1-5H3/t17-,22+,23?,24?/m0/s1
• InChIKey: DNFFMQDJNPQDBB-JPRDYFFMSA-N
• XLogP: 5.61
• TPSA: 75.63 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.16
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
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-[2-[4-[5-chloro-2-[(3S,4R)-1-ethyl-3-methylpiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?

The IUPAC name of 3-[2-[4-[5-chloro-2-[(3S,4R)-1-ethyl-3-methylpiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 138610423) is 3-[2-[4-[5-chloro-2-[(3S,4R)-1-ethyl-3-methylpiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.

What is the SMILES notation for 3-[2-[4-[5-chloro-2-[(3S,4R)-1-ethyl-3-methylpiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?

The canonical SMILES for 3-[2-[4-[5-chloro-2-[(3S,4R)-1-ethyl-3-methylpiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is CCN1CC[C@@H](Oc2c(C)cc(Cl)cc2-c2ncnc3cc(CCN4C(=O)C5C(C4=O)C5(C)C)sc23)[C@@H](C)C1.

What is the InChIKey of 3-[2-[4-[5-chloro-2-[(3S,4R)-1-ethyl-3-methylpiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?

The InChIKey is DNFFMQDJNPQDBB-JPRDYFFMSA-N. The full InChI is InChI=1S/C30H35ClN4O3S/c1-6-34-9-8-22(17(3)14-34)38-26-16(2)11-18(31)12-20(26)25-27-21(32-15-33-25)13-19(39-27)7-10-35-28(36)23-24(29(35)37)30(23,4)5/h11-13,15,17,22-24H,6-10,14H2,1-5H3/t17-,22+,23?,24?/m0/s1.

What are the key properties of 3-[2-[4-[5-chloro-2-[(3S,4R)-1-ethyl-3-methylpiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?

3-[2-[4-[5-chloro-2-[(3S,4R)-1-ethyl-3-methylpiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 567.16 g/mol, XLogP of 5.61, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[5-chloro-2-[(3S,4R)-1-ethyl-3-methylpiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 138610423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).