1-[[4-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-3-ethyl-3-methylpyrrolidine-2,5-dione

C25H26ClFN4O3S — CID 138609918

About 1-[[4-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-3-ethyl-3-methylpyrrolidine-2,5-dione

1-[[4-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-3-ethyl-3-methylpyrrolidine-2,5-dione (PubChem CID 138609918) has the molecular formula C25H26ClFN4O3S and a molecular weight of 517.03 g/mol. Its IUPAC name is 1-[[4-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-3-ethyl-3-methylpyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: 1-[[4-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-3-ethyl-3-methylpyrrolidine-2,5-dione
• PubChem CID: 138609918
• Molecular Formula: C25H26ClFN4O3S
• Molecular Weight: 517.03 g/mol
• Exact Mass: 516.14
• IUPAC Name: 1-[[4-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-3-ethyl-3-methylpyrrolidine-2,5-dione
• SMILES: CCC1(C)CC(=O)N(Cc2cc3ncnc(-c4cc(Cl)cc(C)c4O[C@@H]4CNC[C@@H]4F)c3s2)C1=O
• InChI: InChI=1S/C25H26ClFN4O3S/c1-4-25(3)8-20(32)31(24(25)33)11-15-7-18-23(35-15)21(30-12-29-18)16-6-14(26)5-13(2)22(16)34-19-10-28-9-17(19)27/h5-7,12,17,19,28H,4,8-11H2,1-3H3/t17-,19+,25?/m0/s1
• InChIKey: UVUNWXGVTLIODR-KNRWWSPASA-N
• XLogP: 4.68
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.03
LogP ≤ 5	4.68
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 1-[[4-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-3-ethyl-3-methylpyrrolidine-2,5-dione?

The IUPAC name of 1-[[4-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-3-ethyl-3-methylpyrrolidine-2,5-dione (CID 138609918) is 1-[[4-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-3-ethyl-3-methylpyrrolidine-2,5-dione.

What is the SMILES notation for 1-[[4-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-3-ethyl-3-methylpyrrolidine-2,5-dione?

The canonical SMILES for 1-[[4-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-3-ethyl-3-methylpyrrolidine-2,5-dione is CCC1(C)CC(=O)N(Cc2cc3ncnc(-c4cc(Cl)cc(C)c4O[C@@H]4CNC[C@@H]4F)c3s2)C1=O.

What is the InChIKey of 1-[[4-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-3-ethyl-3-methylpyrrolidine-2,5-dione?

The InChIKey is UVUNWXGVTLIODR-KNRWWSPASA-N. The full InChI is InChI=1S/C25H26ClFN4O3S/c1-4-25(3)8-20(32)31(24(25)33)11-15-7-18-23(35-15)21(30-12-29-18)16-6-14(26)5-13(2)22(16)34-19-10-28-9-17(19)27/h5-7,12,17,19,28H,4,8-11H2,1-3H3/t17-,19+,25?/m0/s1.

What are the key properties of 1-[[4-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-3-ethyl-3-methylpyrrolidine-2,5-dione?

1-[[4-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-3-ethyl-3-methylpyrrolidine-2,5-dione has a molecular weight of 517.03 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-3-ethyl-3-methylpyrrolidine-2,5-dione is sourced from PubChem (CID 138609918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).