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

C32H35F4N5O3 — CID 131973619

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

1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-6-(trifluoromethyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone (PubChem CID 131973619) has the molecular formula C32H35F4N5O3 and a molecular weight of 613.66 g/mol. Its IUPAC name is 1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-6-(trifluoromethyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-6-(trifluoromethyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone
• PubChem CID: 131973619
• Molecular Formula: C32H35F4N5O3
• Molecular Weight: 613.66 g/mol
• Exact Mass: 613.27
• IUPAC Name: 1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-6-(trifluoromethyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone
• SMILES: CC(=O)N1C[C@H](C)N(c2nc(OCCCN(C)C)nc3c(F)c(-c4cc(O)cc5ccccc45)c(C(F)(F)F)cc23)C[C@H]1C
• InChI: InChI=1S/C32H35F4N5O3/c1-18-17-41(19(2)16-40(18)20(3)42)30-25-15-26(32(34,35)36)27(24-14-22(43)13-21-9-6-7-10-23(21)24)28(33)29(25)37-31(38-30)44-12-8-11-39(4)5/h6-7,9-10,13-15,18-19,43H,8,11-12,16-17H2,1-5H3/t18-,19+/m1/s1
• InChIKey: NOFNNZFHRFUSHP-MOPGFXCFSA-N
• XLogP: 6.09
• 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	613.66
LogP ≤ 5	6.09
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-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-6-(trifluoromethyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone?

The IUPAC name of 1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-6-(trifluoromethyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone (CID 131973619) is 1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-6-(trifluoromethyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone.

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

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

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

The InChIKey is NOFNNZFHRFUSHP-MOPGFXCFSA-N. The full InChI is InChI=1S/C32H35F4N5O3/c1-18-17-41(19(2)16-40(18)20(3)42)30-25-15-26(32(34,35)36)27(24-14-22(43)13-21-9-6-7-10-23(21)24)28(33)29(25)37-31(38-30)44-12-8-11-39(4)5/h6-7,9-10,13-15,18-19,43H,8,11-12,16-17H2,1-5H3/t18-,19+/m1/s1.

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

1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-6-(trifluoromethyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone has a molecular weight of 613.66 g/mol, XLogP of 6.09, 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-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-6-(trifluoromethyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone is sourced from PubChem (CID 131973619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).