1-[(2R,5S)-4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

C34H36F5N7O3S — CID 166489098

About 1-[(2R,5S)-4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

1-[(2R,5S)-4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 166489098) has the molecular formula C34H36F5N7O3S and a molecular weight of 717.77 g/mol. Its IUPAC name is 1-[(2R,5S)-4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-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-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 166489098
• Molecular Formula: C34H36F5N7O3S
• Molecular Weight: 717.77 g/mol
• Exact Mass: 717.25
• IUPAC Name: 1-[(2R,5S)-4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C[C@H](C)N(c2nc(OCC3(CN4CCOCC4)CC3)nc3c(F)c(-c4ccc(F)c5sc(N)nc45)c(C(F)(F)F)cc23)C[C@H]1C
• InChI: InChI=1S/C34H36F5N7O3S/c1-4-24(47)45-14-19(3)46(15-18(45)2)30-21-13-22(34(37,38)39)25(20-5-6-23(35)29-28(20)41-31(40)50-29)26(36)27(21)42-32(43-30)49-17-33(7-8-33)16-44-9-11-48-12-10-44/h4-6,13,18-19H,1,7-12,14-17H2,2-3H3,(H2,40,41)/t18-,19+/m1/s1
• InChIKey: JQFUYAYWPJBQOT-MOPGFXCFSA-N
• XLogP: 5.89
• TPSA: 109.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.77
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-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-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 166489098) is 1-[(2R,5S)-4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-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-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-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-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H](C)N(c2nc(OCC3(CN4CCOCC4)CC3)nc3c(F)c(-c4ccc(F)c5sc(N)nc45)c(C(F)(F)F)cc23)C[C@H]1C.

What is the InChIKey of 1-[(2R,5S)-4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The InChIKey is JQFUYAYWPJBQOT-MOPGFXCFSA-N. The full InChI is InChI=1S/C34H36F5N7O3S/c1-4-24(47)45-14-19(3)46(15-18(45)2)30-21-13-22(34(37,38)39)25(20-5-6-23(35)29-28(20)41-31(40)50-29)26(36)27(21)42-32(43-30)49-17-33(7-8-33)16-44-9-11-48-12-10-44/h4-6,13,18-19H,1,7-12,14-17H2,2-3H3,(H2,40,41)/t18-,19+/m1/s1.

What are the key properties of 1-[(2R,5S)-4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

1-[(2R,5S)-4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 717.77 g/mol, XLogP of 5.89, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,5S)-4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166489098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).