2-[6-chloro-2-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-8-fluoroquinazolin-7-yl]-3-fluorophenol

C28H31ClF4N4O2 — CID 162027528

About 2-[6-chloro-2-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-8-fluoroquinazolin-7-yl]-3-fluorophenol

2-[6-chloro-2-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-8-fluoroquinazolin-7-yl]-3-fluorophenol (PubChem CID 162027528) has the molecular formula C28H31ClF4N4O2 and a molecular weight of 567.03 g/mol. Its IUPAC name is 2-[6-chloro-2-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-8-fluoroquinazolin-7-yl]-3-fluorophenol.

Molecular Properties

• Compound Name: 2-[6-chloro-2-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-8-fluoroquinazolin-7-yl]-3-fluorophenol
• PubChem CID: 162027528
• Molecular Formula: C28H31ClF4N4O2
• Molecular Weight: 567.03 g/mol
• Exact Mass: 566.21
• IUPAC Name: 2-[6-chloro-2-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-8-fluoroquinazolin-7-yl]-3-fluorophenol
• SMILES: C[C@H]1CC[C@H](C)N(c2nc(OCCCN3CCC(F)(F)C3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)C1
• InChI: InChI=1S/C28H31ClF4N4O2/c1-16-7-8-17(2)37(14-16)26-18-13-19(29)22(23-20(30)5-3-6-21(23)38)24(31)25(18)34-27(35-26)39-12-4-10-36-11-9-28(32,33)15-36/h3,5-6,13,16-17,38H,4,7-12,14-15H2,1-2H3/t16-,17-/m0/s1
• InChIKey: YVOSVTRSXPNCOS-IRXDYDNUSA-N
• XLogP: 6.67
• TPSA: 61.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.03
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-2-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-8-fluoroquinazolin-7-yl]-3-fluorophenol?

The IUPAC name of 2-[6-chloro-2-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-8-fluoroquinazolin-7-yl]-3-fluorophenol (CID 162027528) is 2-[6-chloro-2-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-8-fluoroquinazolin-7-yl]-3-fluorophenol.

What is the SMILES notation for 2-[6-chloro-2-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-8-fluoroquinazolin-7-yl]-3-fluorophenol?

The canonical SMILES for 2-[6-chloro-2-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-8-fluoroquinazolin-7-yl]-3-fluorophenol is C[C@H]1CC[C@H](C)N(c2nc(OCCCN3CCC(F)(F)C3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)C1.

What is the InChIKey of 2-[6-chloro-2-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-8-fluoroquinazolin-7-yl]-3-fluorophenol?

The InChIKey is YVOSVTRSXPNCOS-IRXDYDNUSA-N. The full InChI is InChI=1S/C28H31ClF4N4O2/c1-16-7-8-17(2)37(14-16)26-18-13-19(29)22(23-20(30)5-3-6-21(23)38)24(31)25(18)34-27(35-26)39-12-4-10-36-11-9-28(32,33)15-36/h3,5-6,13,16-17,38H,4,7-12,14-15H2,1-2H3/t16-,17-/m0/s1.

What are the key properties of 2-[6-chloro-2-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-8-fluoroquinazolin-7-yl]-3-fluorophenol?

2-[6-chloro-2-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-8-fluoroquinazolin-7-yl]-3-fluorophenol has a molecular weight of 567.03 g/mol, XLogP of 6.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-chloro-2-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-8-fluoroquinazolin-7-yl]-3-fluorophenol is sourced from PubChem (CID 162027528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).