4-[6-chloro-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-8-fluoro-2-[3-(3-fluoro-3-methylpyrrolidin-1-yl)propoxy]quinazolin-7-yl]naphthalen-2-ol

C33H37ClF2N4O2 — CID 158290364

About 4-[6-chloro-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-8-fluoro-2-[3-(3-fluoro-3-methylpyrrolidin-1-yl)propoxy]quinazolin-7-yl]naphthalen-2-ol

4-[6-chloro-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-8-fluoro-2-[3-(3-fluoro-3-methylpyrrolidin-1-yl)propoxy]quinazolin-7-yl]naphthalen-2-ol (PubChem CID 158290364) has the molecular formula C33H37ClF2N4O2 and a molecular weight of 595.13 g/mol. Its IUPAC name is 4-[6-chloro-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-8-fluoro-2-[3-(3-fluoro-3-methylpyrrolidin-1-yl)propoxy]quinazolin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[6-chloro-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-8-fluoro-2-[3-(3-fluoro-3-methylpyrrolidin-1-yl)propoxy]quinazolin-7-yl]naphthalen-2-ol
• PubChem CID: 158290364
• Molecular Formula: C33H37ClF2N4O2
• Molecular Weight: 595.13 g/mol
• Exact Mass: 594.26
• IUPAC Name: 4-[6-chloro-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-8-fluoro-2-[3-(3-fluoro-3-methylpyrrolidin-1-yl)propoxy]quinazolin-7-yl]naphthalen-2-ol
• SMILES: C[C@H]1CC[C@H](C)N(c2nc(OCCCN3CCC(C)(F)C3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)C1
• InChI: InChI=1S/C33H37ClF2N4O2/c1-20-9-10-21(2)40(18-20)31-26-17-27(34)28(25-16-23(41)15-22-7-4-5-8-24(22)25)29(35)30(26)37-32(38-31)42-14-6-12-39-13-11-33(3,36)19-39/h4-5,7-8,15-17,20-21,41H,6,9-14,18-19H2,1-3H3/t20-,21-,33?/m0/s1
• InChIKey: LJARBWOIYFSDPB-ZCIWFQRQSA-N
• XLogP: 7.78
• TPSA: 61.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.13
LogP ≤ 5	7.78
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 4-[6-chloro-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-8-fluoro-2-[3-(3-fluoro-3-methylpyrrolidin-1-yl)propoxy]quinazolin-7-yl]naphthalen-2-ol?

The IUPAC name of 4-[6-chloro-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-8-fluoro-2-[3-(3-fluoro-3-methylpyrrolidin-1-yl)propoxy]quinazolin-7-yl]naphthalen-2-ol (CID 158290364) is 4-[6-chloro-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-8-fluoro-2-[3-(3-fluoro-3-methylpyrrolidin-1-yl)propoxy]quinazolin-7-yl]naphthalen-2-ol.

What is the SMILES notation for 4-[6-chloro-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-8-fluoro-2-[3-(3-fluoro-3-methylpyrrolidin-1-yl)propoxy]quinazolin-7-yl]naphthalen-2-ol?

The canonical SMILES for 4-[6-chloro-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-8-fluoro-2-[3-(3-fluoro-3-methylpyrrolidin-1-yl)propoxy]quinazolin-7-yl]naphthalen-2-ol is C[C@H]1CC[C@H](C)N(c2nc(OCCCN3CCC(C)(F)C3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)C1.

What is the InChIKey of 4-[6-chloro-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-8-fluoro-2-[3-(3-fluoro-3-methylpyrrolidin-1-yl)propoxy]quinazolin-7-yl]naphthalen-2-ol?

The InChIKey is LJARBWOIYFSDPB-ZCIWFQRQSA-N. The full InChI is InChI=1S/C33H37ClF2N4O2/c1-20-9-10-21(2)40(18-20)31-26-17-27(34)28(25-16-23(41)15-22-7-4-5-8-24(22)25)29(35)30(26)37-32(38-31)42-14-6-12-39-13-11-33(3,36)19-39/h4-5,7-8,15-17,20-21,41H,6,9-14,18-19H2,1-3H3/t20-,21-,33?/m0/s1.

What are the key properties of 4-[6-chloro-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-8-fluoro-2-[3-(3-fluoro-3-methylpyrrolidin-1-yl)propoxy]quinazolin-7-yl]naphthalen-2-ol?

4-[6-chloro-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-8-fluoro-2-[3-(3-fluoro-3-methylpyrrolidin-1-yl)propoxy]quinazolin-7-yl]naphthalen-2-ol has a molecular weight of 595.13 g/mol, XLogP of 7.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-chloro-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-8-fluoro-2-[3-(3-fluoro-3-methylpyrrolidin-1-yl)propoxy]quinazolin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 158290364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).