(Z)-N-[3-[[7-[5-amino-3-methyl-2-(trifluoromethyl)phenyl]-6-chloro-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-4-yl]amino]cyclobutyl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enamide

C34H32ClF6N7O2S — CID 170793646

About (Z)-N-[3-[[7-[5-amino-3-methyl-2-(trifluoromethyl)phenyl]-6-chloro-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-4-yl]amino]cyclobutyl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enamide

(Z)-N-[3-[[7-[5-amino-3-methyl-2-(trifluoromethyl)phenyl]-6-chloro-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-4-yl]amino]cyclobutyl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 170793646) has the molecular formula C34H32ClF6N7O2S and a molecular weight of 752.19 g/mol. Its IUPAC name is (Z)-N-[3-[[7-[5-amino-3-methyl-2-(trifluoromethyl)phenyl]-6-chloro-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-4-yl]amino]cyclobutyl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-[3-[[7-[5-amino-3-methyl-2-(trifluoromethyl)phenyl]-6-chloro-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-4-yl]amino]cyclobutyl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enamide
• PubChem CID: 170793646
• Molecular Formula: C34H32ClF6N7O2S
• Molecular Weight: 752.19 g/mol
• Exact Mass: 751.19
• IUPAC Name: (Z)-N-[3-[[7-[5-amino-3-methyl-2-(trifluoromethyl)phenyl]-6-chloro-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-4-yl]amino]cyclobutyl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enamide
• SMILES: Cc1cc(N)cc(-c2c(Cl)cc3c(NC4CC(NC(=O)/C(F)=C/c5nccs5)C4)nc(OCC45CCCN4CC(F)C5)nc3c2F)c1C(F)(F)F
• InChI: InChI=1S/C34H32ClF6N7O2S/c1-16-7-18(42)8-21(27(16)34(39,40)41)26-23(35)11-22-29(28(26)38)46-32(50-15-33-3-2-5-48(33)14-17(36)13-33)47-30(22)44-19-9-20(10-19)45-31(49)24(37)12-25-43-4-6-51-25/h4,6-8,11-12,17,19-20H,2-3,5,9-10,13-15,42H2,1H3,(H,45,49)(H,44,46,47)/b24-12-
• InChIKey: VQUUCEYINCRREW-MSXFZWOLSA-N
• XLogP: 7.48
• TPSA: 118.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.19
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[3-[[7-[5-amino-3-methyl-2-(trifluoromethyl)phenyl]-6-chloro-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-4-yl]amino]cyclobutyl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enamide?

The IUPAC name of (Z)-N-[3-[[7-[5-amino-3-methyl-2-(trifluoromethyl)phenyl]-6-chloro-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-4-yl]amino]cyclobutyl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enamide (CID 170793646) is (Z)-N-[3-[[7-[5-amino-3-methyl-2-(trifluoromethyl)phenyl]-6-chloro-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-4-yl]amino]cyclobutyl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enamide.

What is the SMILES notation for (Z)-N-[3-[[7-[5-amino-3-methyl-2-(trifluoromethyl)phenyl]-6-chloro-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-4-yl]amino]cyclobutyl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enamide?

The canonical SMILES for (Z)-N-[3-[[7-[5-amino-3-methyl-2-(trifluoromethyl)phenyl]-6-chloro-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-4-yl]amino]cyclobutyl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enamide is Cc1cc(N)cc(-c2c(Cl)cc3c(NC4CC(NC(=O)/C(F)=C/c5nccs5)C4)nc(OCC45CCCN4CC(F)C5)nc3c2F)c1C(F)(F)F.

What is the InChIKey of (Z)-N-[3-[[7-[5-amino-3-methyl-2-(trifluoromethyl)phenyl]-6-chloro-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-4-yl]amino]cyclobutyl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enamide?

The InChIKey is VQUUCEYINCRREW-MSXFZWOLSA-N. The full InChI is InChI=1S/C34H32ClF6N7O2S/c1-16-7-18(42)8-21(27(16)34(39,40)41)26-23(35)11-22-29(28(26)38)46-32(50-15-33-3-2-5-48(33)14-17(36)13-33)47-30(22)44-19-9-20(10-19)45-31(49)24(37)12-25-43-4-6-51-25/h4,6-8,11-12,17,19-20H,2-3,5,9-10,13-15,42H2,1H3,(H,45,49)(H,44,46,47)/b24-12-.

What are the key properties of (Z)-N-[3-[[7-[5-amino-3-methyl-2-(trifluoromethyl)phenyl]-6-chloro-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-4-yl]amino]cyclobutyl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enamide?

(Z)-N-[3-[[7-[5-amino-3-methyl-2-(trifluoromethyl)phenyl]-6-chloro-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-4-yl]amino]cyclobutyl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 752.19 g/mol, XLogP of 7.48, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[3-[[7-[5-amino-3-methyl-2-(trifluoromethyl)phenyl]-6-chloro-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-4-yl]amino]cyclobutyl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 170793646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).