2-amino-1-[6-[7-(2-amino-1,3-benzothiazol-7-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]ethanone

C28H30ClFN8O2S — CID 164903763

About 2-amino-1-[6-[7-(2-amino-1,3-benzothiazol-7-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]ethanone

2-amino-1-[6-[7-(2-amino-1,3-benzothiazol-7-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]ethanone (PubChem CID 164903763) has the molecular formula C28H30ClFN8O2S and a molecular weight of 597.12 g/mol. Its IUPAC name is 2-amino-1-[6-[7-(2-amino-1,3-benzothiazol-7-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]ethanone.

Molecular Properties

• Compound Name: 2-amino-1-[6-[7-(2-amino-1,3-benzothiazol-7-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]ethanone
• PubChem CID: 164903763
• Molecular Formula: C28H30ClFN8O2S
• Molecular Weight: 597.12 g/mol
• Exact Mass: 596.19
• IUPAC Name: 2-amino-1-[6-[7-(2-amino-1,3-benzothiazol-7-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]ethanone
• SMILES: CN1CCCC1COc1nc(N2CC3C2CCN3C(=O)CN)c2cc(Cl)c(-c3cccc4nc(N)sc34)c(F)c2n1
• InChI: InChI=1S/C28H30ClFN8O2S/c1-36-8-3-4-14(36)13-40-28-34-24-16(26(35-28)38-12-20-19(38)7-9-37(20)21(39)11-31)10-17(29)22(23(24)30)15-5-2-6-18-25(15)41-27(32)33-18/h2,5-6,10,14,19-20H,3-4,7-9,11-13,31H2,1H3,(H2,32,33)
• InChIKey: PDOISCJBIWOORG-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 126.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.12
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[6-[7-(2-amino-1,3-benzothiazol-7-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]ethanone?

The IUPAC name of 2-amino-1-[6-[7-(2-amino-1,3-benzothiazol-7-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]ethanone (CID 164903763) is 2-amino-1-[6-[7-(2-amino-1,3-benzothiazol-7-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]ethanone.

What is the SMILES notation for 2-amino-1-[6-[7-(2-amino-1,3-benzothiazol-7-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]ethanone?

The canonical SMILES for 2-amino-1-[6-[7-(2-amino-1,3-benzothiazol-7-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]ethanone is CN1CCCC1COc1nc(N2CC3C2CCN3C(=O)CN)c2cc(Cl)c(-c3cccc4nc(N)sc34)c(F)c2n1.

What is the InChIKey of 2-amino-1-[6-[7-(2-amino-1,3-benzothiazol-7-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]ethanone?

The InChIKey is PDOISCJBIWOORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClFN8O2S/c1-36-8-3-4-14(36)13-40-28-34-24-16(26(35-28)38-12-20-19(38)7-9-37(20)21(39)11-31)10-17(29)22(23(24)30)15-5-2-6-18-25(15)41-27(32)33-18/h2,5-6,10,14,19-20H,3-4,7-9,11-13,31H2,1H3,(H2,32,33).

What are the key properties of 2-amino-1-[6-[7-(2-amino-1,3-benzothiazol-7-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]ethanone?

2-amino-1-[6-[7-(2-amino-1,3-benzothiazol-7-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]ethanone has a molecular weight of 597.12 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-[6-[7-(2-amino-1,3-benzothiazol-7-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]ethanone is sourced from PubChem (CID 164903763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).