1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-2-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-8-fluoroquinazolin-4-yl]amino]azetidin-1-yl]prop-2-en-1-one

C29H26ClF4N7O2S — CID 166489118

About 1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-2-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-8-fluoroquinazolin-4-yl]amino]azetidin-1-yl]prop-2-en-1-one

1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-2-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-8-fluoroquinazolin-4-yl]amino]azetidin-1-yl]prop-2-en-1-one (PubChem CID 166489118) has the molecular formula C29H26ClF4N7O2S and a molecular weight of 648.09 g/mol. Its IUPAC name is 1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-2-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-8-fluoroquinazolin-4-yl]amino]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-2-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-8-fluoroquinazolin-4-yl]amino]azetidin-1-yl]prop-2-en-1-one
• PubChem CID: 166489118
• Molecular Formula: C29H26ClF4N7O2S
• Molecular Weight: 648.09 g/mol
• Exact Mass: 647.15
• IUPAC Name: 1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-2-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-8-fluoroquinazolin-4-yl]amino]azetidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC(Nc2nc(OCC34CCCN3CC(F)(F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)nc45)c(Cl)cc23)C1
• InChI: InChI=1S/C29H26ClF4N7O2S/c1-2-19(42)40-9-14(10-40)36-25-16-8-17(30)20(15-4-5-18(31)24-23(15)37-26(35)44-24)21(32)22(16)38-27(39-25)43-13-28-6-3-7-41(28)12-29(33,34)11-28/h2,4-5,8,14H,1,3,6-7,9-13H2,(H2,35,37)(H,36,38,39)
• InChIKey: JYMXJFICSIYUJN-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 109.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.09
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-2-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-8-fluoroquinazolin-4-yl]amino]azetidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-2-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-8-fluoroquinazolin-4-yl]amino]azetidin-1-yl]prop-2-en-1-one (CID 166489118) is 1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-2-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-8-fluoroquinazolin-4-yl]amino]azetidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-2-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-8-fluoroquinazolin-4-yl]amino]azetidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-2-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-8-fluoroquinazolin-4-yl]amino]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(Nc2nc(OCC34CCCN3CC(F)(F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)nc45)c(Cl)cc23)C1.

What is the InChIKey of 1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-2-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-8-fluoroquinazolin-4-yl]amino]azetidin-1-yl]prop-2-en-1-one?

The InChIKey is JYMXJFICSIYUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClF4N7O2S/c1-2-19(42)40-9-14(10-40)36-25-16-8-17(30)20(15-4-5-18(31)24-23(15)37-26(35)44-24)21(32)22(16)38-27(39-25)43-13-28-6-3-7-41(28)12-29(33,34)11-28/h2,4-5,8,14H,1,3,6-7,9-13H2,(H2,35,37)(H,36,38,39).

What are the key properties of 1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-2-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-8-fluoroquinazolin-4-yl]amino]azetidin-1-yl]prop-2-en-1-one?

1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-2-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-8-fluoroquinazolin-4-yl]amino]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 648.09 g/mol, XLogP of 5.48, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-2-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-8-fluoroquinazolin-4-yl]amino]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166489118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).