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

C28H27F2N7O2S — CID 164904524

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

4-[4-(azetidin-3-ylamino)-8-fluoro-6-(furan-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine (PubChem CID 164904524) has the molecular formula C28H27F2N7O2S and a molecular weight of 563.63 g/mol. Its IUPAC name is 4-[4-(azetidin-3-ylamino)-8-fluoro-6-(furan-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: 4-[4-(azetidin-3-ylamino)-8-fluoro-6-(furan-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
• PubChem CID: 164904524
• Molecular Formula: C28H27F2N7O2S
• Molecular Weight: 563.63 g/mol
• Exact Mass: 563.19
• IUPAC Name: 4-[4-(azetidin-3-ylamino)-8-fluoro-6-(furan-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
• SMILES: CN1CCC[C@H]1COc1nc(NC2CNC2)c2cc(-c3ccoc3)c(-c3ccc(F)c4sc(N)nc34)c(F)c2n1
• InChI: InChI=1S/C28H27F2N7O2S/c1-37-7-2-3-16(37)13-39-28-35-23-19(26(36-28)33-15-10-32-11-15)9-18(14-6-8-38-12-14)21(22(23)30)17-4-5-20(29)25-24(17)34-27(31)40-25/h4-6,8-9,12,15-16,32H,2-3,7,10-11,13H2,1H3,(H2,31,34)(H,33,35,36)/t16-/m0/s1
• InChIKey: FJQGNNQAGZCTPF-INIZCTEOSA-N
• XLogP: 4.88
• TPSA: 114.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.63
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 4-[4-(azetidin-3-ylamino)-8-fluoro-6-(furan-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine (CID 164904524) is 4-[4-(azetidin-3-ylamino)-8-fluoro-6-(furan-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine.

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

The canonical SMILES for 4-[4-(azetidin-3-ylamino)-8-fluoro-6-(furan-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine is CN1CCC[C@H]1COc1nc(NC2CNC2)c2cc(-c3ccoc3)c(-c3ccc(F)c4sc(N)nc34)c(F)c2n1.

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

The InChIKey is FJQGNNQAGZCTPF-INIZCTEOSA-N. The full InChI is InChI=1S/C28H27F2N7O2S/c1-37-7-2-3-16(37)13-39-28-35-23-19(26(36-28)33-15-10-32-11-15)9-18(14-6-8-38-12-14)21(22(23)30)17-4-5-20(29)25-24(17)34-27(31)40-25/h4-6,8-9,12,15-16,32H,2-3,7,10-11,13H2,1H3,(H2,31,34)(H,33,35,36)/t16-/m0/s1.

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

4-[4-(azetidin-3-ylamino)-8-fluoro-6-(furan-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine has a molecular weight of 563.63 g/mol, XLogP of 4.88, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(azetidin-3-ylamino)-8-fluoro-6-(furan-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 164904524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).