8-bromo-2-(tert-butylamino)-7-fluoro-3-methylquinazolin-4-one;8-bromo-2-chloro-7-fluoro-3-methylquinazolin-4-one;2-(tert-butylamino)-7-fluoro-3-methyl-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one;2-methylpropan-2-amine;(6R)-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one

C59H72BBr2ClF3N13O7 — CID 158691329

About 8-bromo-2-(tert-butylamino)-7-fluoro-3-methylquinazolin-4-one;8-bromo-2-chloro-7-fluoro-3-methylquinazolin-4-one;2-(tert-butylamino)-7-fluoro-3-methyl-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one;2-methylpropan-2-amine;(6R)-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one

8-bromo-2-(tert-butylamino)-7-fluoro-3-methylquinazolin-4-one;8-bromo-2-chloro-7-fluoro-3-methylquinazolin-4-one;2-(tert-butylamino)-7-fluoro-3-methyl-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one;2-methylpropan-2-amine;(6R)-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one (PubChem CID 158691329) has the molecular formula C59H72BBr2ClF3N13O7 and a molecular weight of 1338.38 g/mol. Its IUPAC name is 8-bromo-2-(tert-butylamino)-7-fluoro-3-methylquinazolin-4-one;8-bromo-2-chloro-7-fluoro-3-methylquinazolin-4-one;2-(tert-butylamino)-7-fluoro-3-methyl-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one;2-methylpropan-2-amine;(6R)-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one.

Molecular Properties

• Compound Name: 8-bromo-2-(tert-butylamino)-7-fluoro-3-methylquinazolin-4-one;8-bromo-2-chloro-7-fluoro-3-methylquinazolin-4-one;2-(tert-butylamino)-7-fluoro-3-methyl-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one;2-methylpropan-2-amine;(6R)-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one
• PubChem CID: 158691329
• Molecular Formula: C59H72BBr2ClF3N13O7
• Molecular Weight: 1338.38 g/mol
• Exact Mass: 1335.38
• IUPAC Name: 8-bromo-2-(tert-butylamino)-7-fluoro-3-methylquinazolin-4-one;8-bromo-2-chloro-7-fluoro-3-methylquinazolin-4-one;2-(tert-butylamino)-7-fluoro-3-methyl-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one;2-methylpropan-2-amine;(6R)-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one
• SMILES: CC(C)(C)N.C[C@H]1NC(=O)c2cc(-c3c(F)ccc4c(=O)n(C)c(NC(C)(C)C)nc34)[nH]c21.C[C@H]1NC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)[nH]c21.Cn1c(Cl)nc2c(Br)c(F)ccc2c1=O.Cn1c(NC(C)(C)C)nc2c(Br)c(F)ccc2c1=O
• InChI: InChI=1S/C20H22FN5O2.C13H19BN2O3.C13H15BrFN3O.C9H5BrClFN2O.C4H11N/c1-9-15-11(17(27)22-9)8-13(23-15)14-12(21)7-6-10-16(14)24-19(25-20(2,3)4)26(5)18(10)28;1-7-10-8(11(17)15-7)6-9(16-10)14-18-12(2,3)13(4,5)19-14;1-13(2,3)17-12-16-10-7(11(19)18(12)4)5-6-8(15)9(10)14;1-14-8(15)4-2-3-5(12)6(10)7(4)13-9(14)11;1-4(2,3)5/h6-9,23H,1-5H3,(H,22,27)(H,24,25);6-7,16H,1-5H3,(H,15,17);5-6H,1-4H3,(H,16,17);2-3H,1H3;5H2,1-3H3/t9-;7-;;;/m11.../s1
• InChIKey: IGJQKYBMWMZJAE-AGWQNGAZSA-N
• XLogP: 10.48
• TPSA: 262.99 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 4
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1338.38
LogP ≤ 5	10.48
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-(tert-butylamino)-7-fluoro-3-methylquinazolin-4-one;8-bromo-2-chloro-7-fluoro-3-methylquinazolin-4-one;2-(tert-butylamino)-7-fluoro-3-methyl-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one;2-methylpropan-2-amine;(6R)-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one?

The IUPAC name of 8-bromo-2-(tert-butylamino)-7-fluoro-3-methylquinazolin-4-one;8-bromo-2-chloro-7-fluoro-3-methylquinazolin-4-one;2-(tert-butylamino)-7-fluoro-3-methyl-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one;2-methylpropan-2-amine;(6R)-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one (CID 158691329) is 8-bromo-2-(tert-butylamino)-7-fluoro-3-methylquinazolin-4-one;8-bromo-2-chloro-7-fluoro-3-methylquinazolin-4-one;2-(tert-butylamino)-7-fluoro-3-methyl-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one;2-methylpropan-2-amine;(6R)-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one.

What is the SMILES notation for 8-bromo-2-(tert-butylamino)-7-fluoro-3-methylquinazolin-4-one;8-bromo-2-chloro-7-fluoro-3-methylquinazolin-4-one;2-(tert-butylamino)-7-fluoro-3-methyl-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one;2-methylpropan-2-amine;(6R)-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one?

The canonical SMILES for 8-bromo-2-(tert-butylamino)-7-fluoro-3-methylquinazolin-4-one;8-bromo-2-chloro-7-fluoro-3-methylquinazolin-4-one;2-(tert-butylamino)-7-fluoro-3-methyl-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one;2-methylpropan-2-amine;(6R)-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one is CC(C)(C)N.C[C@H]1NC(=O)c2cc(-c3c(F)ccc4c(=O)n(C)c(NC(C)(C)C)nc34)[nH]c21.C[C@H]1NC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)[nH]c21.Cn1c(Cl)nc2c(Br)c(F)ccc2c1=O.Cn1c(NC(C)(C)C)nc2c(Br)c(F)ccc2c1=O.

What is the InChIKey of 8-bromo-2-(tert-butylamino)-7-fluoro-3-methylquinazolin-4-one;8-bromo-2-chloro-7-fluoro-3-methylquinazolin-4-one;2-(tert-butylamino)-7-fluoro-3-methyl-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one;2-methylpropan-2-amine;(6R)-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one?

The InChIKey is IGJQKYBMWMZJAE-AGWQNGAZSA-N. The full InChI is InChI=1S/C20H22FN5O2.C13H19BN2O3.C13H15BrFN3O.C9H5BrClFN2O.C4H11N/c1-9-15-11(17(27)22-9)8-13(23-15)14-12(21)7-6-10-16(14)24-19(25-20(2,3)4)26(5)18(10)28;1-7-10-8(11(17)15-7)6-9(16-10)14-18-12(2,3)13(4,5)19-14;1-13(2,3)17-12-16-10-7(11(19)18(12)4)5-6-8(15)9(10)14;1-14-8(15)4-2-3-5(12)6(10)7(4)13-9(14)11;1-4(2,3)5/h6-9,23H,1-5H3,(H,22,27)(H,24,25);6-7,16H,1-5H3,(H,15,17);5-6H,1-4H3,(H,16,17);2-3H,1H3;5H2,1-3H3/t9-;7-;;;/m11.../s1.

What are the key properties of 8-bromo-2-(tert-butylamino)-7-fluoro-3-methylquinazolin-4-one;8-bromo-2-chloro-7-fluoro-3-methylquinazolin-4-one;2-(tert-butylamino)-7-fluoro-3-methyl-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one;2-methylpropan-2-amine;(6R)-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one?

8-bromo-2-(tert-butylamino)-7-fluoro-3-methylquinazolin-4-one;8-bromo-2-chloro-7-fluoro-3-methylquinazolin-4-one;2-(tert-butylamino)-7-fluoro-3-methyl-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one;2-methylpropan-2-amine;(6R)-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one has a molecular weight of 1338.38 g/mol, XLogP of 10.48, 4 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 8-bromo-2-(tert-butylamino)-7-fluoro-3-methylquinazolin-4-one;8-bromo-2-chloro-7-fluoro-3-methylquinazolin-4-one;2-(tert-butylamino)-7-fluoro-3-methyl-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one;2-methylpropan-2-amine;(6R)-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one is sourced from PubChem (CID 158691329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).