1-[(2R,5S)-4-[7-(2,4-difluorophenyl)-8-methyl-2-methylidene-1-[(2R)-1-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]-6-(trifluoromethyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

C37H47F5N6O — CID 164542157

About 1-[(2R,5S)-4-[7-(2,4-difluorophenyl)-8-methyl-2-methylidene-1-[(2R)-1-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]-6-(trifluoromethyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

1-[(2R,5S)-4-[7-(2,4-difluorophenyl)-8-methyl-2-methylidene-1-[(2R)-1-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]-6-(trifluoromethyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 164542157) has the molecular formula C37H47F5N6O and a molecular weight of 686.81 g/mol. Its IUPAC name is 1-[(2R,5S)-4-[7-(2,4-difluorophenyl)-8-methyl-2-methylidene-1-[(2R)-1-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]-6-(trifluoromethyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R,5S)-4-[7-(2,4-difluorophenyl)-8-methyl-2-methylidene-1-[(2R)-1-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]-6-(trifluoromethyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 164542157
• Molecular Formula: C37H47F5N6O
• Molecular Weight: 686.81 g/mol
• Exact Mass: 686.37
• IUPAC Name: 1-[(2R,5S)-4-[7-(2,4-difluorophenyl)-8-methyl-2-methylidene-1-[(2R)-1-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]-6-(trifluoromethyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C[C@H](C)N(C2=NC(=C)N([C@H](CC)CN3CCN(C(C)C)CC3)c3c2cc(C(F)(F)F)c(-c2ccc(F)cc2F)c3C)C[C@H]1C
• InChI: InChI=1S/C37H47F5N6O/c1-9-28(21-44-13-15-45(16-14-44)22(3)4)48-26(8)43-36(47-20-23(5)46(19-24(47)6)33(49)10-2)30-18-31(37(40,41)42)34(25(7)35(30)48)29-12-11-27(38)17-32(29)39/h10-12,17-18,22-24,28H,2,8-9,13-16,19-21H2,1,3-7H3/t23-,24+,28-/m1/s1
• InChIKey: PLGQGZIBXOSFBZ-FMGHJNRGSA-N
• XLogP: 6.91
• TPSA: 45.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.81
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-4-[7-(2,4-difluorophenyl)-8-methyl-2-methylidene-1-[(2R)-1-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]-6-(trifluoromethyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2R,5S)-4-[7-(2,4-difluorophenyl)-8-methyl-2-methylidene-1-[(2R)-1-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]-6-(trifluoromethyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 164542157) is 1-[(2R,5S)-4-[7-(2,4-difluorophenyl)-8-methyl-2-methylidene-1-[(2R)-1-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]-6-(trifluoromethyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(2R,5S)-4-[7-(2,4-difluorophenyl)-8-methyl-2-methylidene-1-[(2R)-1-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]-6-(trifluoromethyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2R,5S)-4-[7-(2,4-difluorophenyl)-8-methyl-2-methylidene-1-[(2R)-1-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]-6-(trifluoromethyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H](C)N(C2=NC(=C)N([C@H](CC)CN3CCN(C(C)C)CC3)c3c2cc(C(F)(F)F)c(-c2ccc(F)cc2F)c3C)C[C@H]1C.

What is the InChIKey of 1-[(2R,5S)-4-[7-(2,4-difluorophenyl)-8-methyl-2-methylidene-1-[(2R)-1-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]-6-(trifluoromethyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The InChIKey is PLGQGZIBXOSFBZ-FMGHJNRGSA-N. The full InChI is InChI=1S/C37H47F5N6O/c1-9-28(21-44-13-15-45(16-14-44)22(3)4)48-26(8)43-36(47-20-23(5)46(19-24(47)6)33(49)10-2)30-18-31(37(40,41)42)34(25(7)35(30)48)29-12-11-27(38)17-32(29)39/h10-12,17-18,22-24,28H,2,8-9,13-16,19-21H2,1,3-7H3/t23-,24+,28-/m1/s1.

What are the key properties of 1-[(2R,5S)-4-[7-(2,4-difluorophenyl)-8-methyl-2-methylidene-1-[(2R)-1-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]-6-(trifluoromethyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

1-[(2R,5S)-4-[7-(2,4-difluorophenyl)-8-methyl-2-methylidene-1-[(2R)-1-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]-6-(trifluoromethyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 686.81 g/mol, XLogP of 6.91, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,5S)-4-[7-(2,4-difluorophenyl)-8-methyl-2-methylidene-1-[(2R)-1-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]-6-(trifluoromethyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 164542157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).