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

C26H26ClFN4O3S — CID 138609950

About 3-[[4-[5-chloro-2-[(3R,4R)-3-fluoropiperidin-4-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-[(3R,4R)-3-fluoropiperidin-4-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 138609950) has the molecular formula C26H26ClFN4O3S and a molecular weight of 529.04 g/mol. Its IUPAC name is 3-[[4-[5-chloro-2-[(3R,4R)-3-fluoropiperidin-4-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-[(3R,4R)-3-fluoropiperidin-4-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: 138609950
• Molecular Formula: C26H26ClFN4O3S
• Molecular Weight: 529.04 g/mol
• Exact Mass: 528.14
• IUPAC Name: 3-[[4-[5-chloro-2-[(3R,4R)-3-fluoropiperidin-4-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]1CCNC[C@H]1F
• InChI: InChI=1S/C26H26ClFN4O3S/c1-12-6-13(27)7-15(22(12)35-18-4-5-29-9-16(18)28)21-23-17(30-11-31-21)8-14(36-23)10-32-24(33)19-20(25(32)34)26(19,2)3/h6-8,11,16,18-20,29H,4-5,9-10H2,1-3H3/t16-,18-,19?,20?/m1/s1
• InChIKey: QRQJPPGINDOTRR-HSFDUWRESA-N
• XLogP: 4.54
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.04
LogP ≤ 5	4.54
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-[(3R,4R)-3-fluoropiperidin-4-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-[(3R,4R)-3-fluoropiperidin-4-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 138609950) is 3-[[4-[5-chloro-2-[(3R,4R)-3-fluoropiperidin-4-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-[(3R,4R)-3-fluoropiperidin-4-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-[(3R,4R)-3-fluoropiperidin-4-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]1CCNC[C@H]1F.

What is the InChIKey of 3-[[4-[5-chloro-2-[(3R,4R)-3-fluoropiperidin-4-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 QRQJPPGINDOTRR-HSFDUWRESA-N. The full InChI is InChI=1S/C26H26ClFN4O3S/c1-12-6-13(27)7-15(22(12)35-18-4-5-29-9-16(18)28)21-23-17(30-11-31-21)8-14(36-23)10-32-24(33)19-20(25(32)34)26(19,2)3/h6-8,11,16,18-20,29H,4-5,9-10H2,1-3H3/t16-,18-,19?,20?/m1/s1.

What are the key properties of 3-[[4-[5-chloro-2-[(3R,4R)-3-fluoropiperidin-4-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-[(3R,4R)-3-fluoropiperidin-4-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 529.04 g/mol, XLogP of 4.54, 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-[(3R,4R)-3-fluoropiperidin-4-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 138609950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).