2-amino-1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(furan-3-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]amino]azetidin-1-yl]ethanone

C30H30F2N8O3S — CID 170768416

About 2-amino-1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(furan-3-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]amino]azetidin-1-yl]ethanone

2-amino-1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(furan-3-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]amino]azetidin-1-yl]ethanone (PubChem CID 170768416) has the molecular formula C30H30F2N8O3S and a molecular weight of 620.69 g/mol. Its IUPAC name is 2-amino-1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(furan-3-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]amino]azetidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-amino-1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(furan-3-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]amino]azetidin-1-yl]ethanone
• PubChem CID: 170768416
• Molecular Formula: C30H30F2N8O3S
• Molecular Weight: 620.69 g/mol
• Exact Mass: 620.21
• IUPAC Name: 2-amino-1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(furan-3-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]amino]azetidin-1-yl]ethanone
• SMILES: CN1CCCC1COc1nc(NC2CN(C(=O)CN)C2)c2cc(-c3ccoc3)c(-c3ccc(F)c4sc(N)nc34)c(F)c2n1
• InChI: InChI=1S/C30H30F2N8O3S/c1-39-7-2-3-17(39)14-43-30-37-25-20(28(38-30)35-16-11-40(12-16)22(41)10-33)9-19(15-6-8-42-13-15)23(24(25)32)18-4-5-21(31)27-26(18)36-29(34)44-27/h4-6,8-9,13,16-17H,2-3,7,10-12,14,33H2,1H3,(H2,34,36)(H,35,37,38)
• InChIKey: GTPOVEIMWSAFBS-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 148.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.69
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(furan-3-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]amino]azetidin-1-yl]ethanone?

The IUPAC name of 2-amino-1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(furan-3-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]amino]azetidin-1-yl]ethanone (CID 170768416) is 2-amino-1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(furan-3-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]amino]azetidin-1-yl]ethanone.

What is the SMILES notation for 2-amino-1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(furan-3-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]amino]azetidin-1-yl]ethanone?

The canonical SMILES for 2-amino-1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(furan-3-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]amino]azetidin-1-yl]ethanone is CN1CCCC1COc1nc(NC2CN(C(=O)CN)C2)c2cc(-c3ccoc3)c(-c3ccc(F)c4sc(N)nc34)c(F)c2n1.

What is the InChIKey of 2-amino-1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(furan-3-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]amino]azetidin-1-yl]ethanone?

The InChIKey is GTPOVEIMWSAFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2N8O3S/c1-39-7-2-3-17(39)14-43-30-37-25-20(28(38-30)35-16-11-40(12-16)22(41)10-33)9-19(15-6-8-42-13-15)23(24(25)32)18-4-5-21(31)27-26(18)36-29(34)44-27/h4-6,8-9,13,16-17H,2-3,7,10-12,14,33H2,1H3,(H2,34,36)(H,35,37,38).

What are the key properties of 2-amino-1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(furan-3-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]amino]azetidin-1-yl]ethanone?

2-amino-1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(furan-3-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]amino]azetidin-1-yl]ethanone has a molecular weight of 620.69 g/mol, XLogP of 4.08, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(furan-3-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]amino]azetidin-1-yl]ethanone is sourced from PubChem (CID 170768416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).