1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[3-(3-fluoro-3-methylazetidin-1-yl)propoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone

C33H36ClF2N5O3 — CID 158290366

About 1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[3-(3-fluoro-3-methylazetidin-1-yl)propoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone

1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[3-(3-fluoro-3-methylazetidin-1-yl)propoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone (PubChem CID 158290366) has the molecular formula C33H36ClF2N5O3 and a molecular weight of 624.13 g/mol. Its IUPAC name is 1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[3-(3-fluoro-3-methylazetidin-1-yl)propoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[3-(3-fluoro-3-methylazetidin-1-yl)propoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone
• PubChem CID: 158290366
• Molecular Formula: C33H36ClF2N5O3
• Molecular Weight: 624.13 g/mol
• Exact Mass: 623.25
• IUPAC Name: 1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[3-(3-fluoro-3-methylazetidin-1-yl)propoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone
• SMILES: CC(=O)N1C[C@H](C)N(c2nc(OCCCN3CC(C)(F)C3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)C[C@H]1C
• InChI: InChI=1S/C33H36ClF2N5O3/c1-19-16-41(20(2)15-40(19)21(3)42)31-26-14-27(34)28(25-13-23(43)12-22-8-5-6-9-24(22)25)29(35)30(26)37-32(38-31)44-11-7-10-39-17-33(4,36)18-39/h5-6,8-9,12-14,19-20,43H,7,10-11,15-18H2,1-4H3/t19-,20+/m1/s1
• InChIKey: WHPOZOLTZUQVKV-UXHICEINSA-N
• XLogP: 6.21
• TPSA: 82.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.13
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[3-(3-fluoro-3-methylazetidin-1-yl)propoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone?

The IUPAC name of 1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[3-(3-fluoro-3-methylazetidin-1-yl)propoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone (CID 158290366) is 1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[3-(3-fluoro-3-methylazetidin-1-yl)propoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone.

What is the SMILES notation for 1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[3-(3-fluoro-3-methylazetidin-1-yl)propoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone?

The canonical SMILES for 1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[3-(3-fluoro-3-methylazetidin-1-yl)propoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone is CC(=O)N1C[C@H](C)N(c2nc(OCCCN3CC(C)(F)C3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)C[C@H]1C.

What is the InChIKey of 1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[3-(3-fluoro-3-methylazetidin-1-yl)propoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone?

The InChIKey is WHPOZOLTZUQVKV-UXHICEINSA-N. The full InChI is InChI=1S/C33H36ClF2N5O3/c1-19-16-41(20(2)15-40(19)21(3)42)31-26-14-27(34)28(25-13-23(43)12-22-8-5-6-9-24(22)25)29(35)30(26)37-32(38-31)44-11-7-10-39-17-33(4,36)18-39/h5-6,8-9,12-14,19-20,43H,7,10-11,15-18H2,1-4H3/t19-,20+/m1/s1.

What are the key properties of 1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[3-(3-fluoro-3-methylazetidin-1-yl)propoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone?

1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[3-(3-fluoro-3-methylazetidin-1-yl)propoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone has a molecular weight of 624.13 g/mol, XLogP of 6.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[3-(3-fluoro-3-methylazetidin-1-yl)propoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone is sourced from PubChem (CID 158290366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).