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

C22H21ClFN5O3S — CID 138609748

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

3-[[4-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-methylimidazolidine-2,4-dione (PubChem CID 138609748) has the molecular formula C22H21ClFN5O3S and a molecular weight of 489.96 g/mol. Its IUPAC name is 3-[[4-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-methylimidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[[4-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-methylimidazolidine-2,4-dione
• PubChem CID: 138609748
• Molecular Formula: C22H21ClFN5O3S
• Molecular Weight: 489.96 g/mol
• Exact Mass: 489.10
• IUPAC Name: 3-[[4-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-methylimidazolidine-2,4-dione
• SMILES: Cc1cc(Cl)cc(-c2ncnc3cc(CN4C(=O)CN(C)C4=O)sc23)c1O[C@@H]1CNC[C@@H]1F
• InChI: InChI=1S/C22H21ClFN5O3S/c1-11-3-12(23)4-14(20(11)32-17-7-25-6-15(17)24)19-21-16(26-10-27-19)5-13(33-21)8-29-18(30)9-28(2)22(29)31/h3-5,10,15,17,25H,6-9H2,1-2H3/t15-,17+/m0/s1
• InChIKey: ZHTPVMHKVCCZLL-DOTOQJQBSA-N
• XLogP: 3.40
• TPSA: 87.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.96
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[[4-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-methylimidazolidine-2,4-dione (CID 138609748) is 3-[[4-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-methylimidazolidine-2,4-dione.

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

The canonical SMILES for 3-[[4-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-methylimidazolidine-2,4-dione is Cc1cc(Cl)cc(-c2ncnc3cc(CN4C(=O)CN(C)C4=O)sc23)c1O[C@@H]1CNC[C@@H]1F.

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

The InChIKey is ZHTPVMHKVCCZLL-DOTOQJQBSA-N. The full InChI is InChI=1S/C22H21ClFN5O3S/c1-11-3-12(23)4-14(20(11)32-17-7-25-6-15(17)24)19-21-16(26-10-27-19)5-13(33-21)8-29-18(30)9-28(2)22(29)31/h3-5,10,15,17,25H,6-9H2,1-2H3/t15-,17+/m0/s1.

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

3-[[4-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-methylimidazolidine-2,4-dione has a molecular weight of 489.96 g/mol, XLogP of 3.40, 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,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-methylimidazolidine-2,4-dione is sourced from PubChem (CID 138609748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).