[2-amino-6-[4,5-difluoro-2-(hydroxymethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;[2-amino-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;(2-bromo-4,5-difluorophenyl)methanol

C54H48BBrF4N8O6 — CID 157434046

About [2-amino-6-[4,5-difluoro-2-(hydroxymethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;[2-amino-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;(2-bromo-4,5-difluorophenyl)methanol

[2-amino-6-[4,5-difluoro-2-(hydroxymethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;[2-amino-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;(2-bromo-4,5-difluorophenyl)methanol (PubChem CID 157434046) has the molecular formula C54H48BBrF4N8O6 and a molecular weight of 1071.74 g/mol. Its IUPAC name is [2-amino-6-[4,5-difluoro-2-(hydroxymethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;[2-amino-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;(2-bromo-4,5-difluorophenyl)methanol.

Molecular Properties

• Compound Name: [2-amino-6-[4,5-difluoro-2-(hydroxymethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;[2-amino-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;(2-bromo-4,5-difluorophenyl)methanol
• PubChem CID: 157434046
• Molecular Formula: C54H48BBrF4N8O6
• Molecular Weight: 1071.74 g/mol
• Exact Mass: 1070.29
• IUPAC Name: [2-amino-6-[4,5-difluoro-2-(hydroxymethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;[2-amino-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;(2-bromo-4,5-difluorophenyl)methanol
• SMILES: CC1(C)OB(c2ccc3nc(N)nc(C(=O)N4Cc5ccccc5C4)c3c2)OC1(C)C.Nc1nc(C(=O)N2Cc3ccccc3C2)c2cc(-c3cc(F)c(F)cc3CO)ccc2n1.OCc1cc(F)c(F)cc1Br
• InChI: InChI=1S/C24H18F2N4O2.C23H25BN4O3.C7H5BrF2O/c25-19-8-16(12-31)17(9-20(19)26)13-5-6-21-18(7-13)22(29-24(27)28-21)23(32)30-10-14-3-1-2-4-15(14)11-30;1-22(2)23(3,4)31-24(30-22)16-9-10-18-17(11-16)19(27-21(25)26-18)20(29)28-12-14-7-5-6-8-15(14)13-28;8-5-2-7(10)6(9)1-4(5)3-11/h1-9,31H,10-12H2,(H2,27,28,29);5-11H,12-13H2,1-4H3,(H2,25,26,27);1-2,11H,3H2
• InChIKey: BQWNWHQDYGAIAY-UHFFFAOYSA-N
• XLogP: 8.69
• TPSA: 203.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1071.74
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-amino-6-[4,5-difluoro-2-(hydroxymethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;[2-amino-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;(2-bromo-4,5-difluorophenyl)methanol?

The IUPAC name of [2-amino-6-[4,5-difluoro-2-(hydroxymethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;[2-amino-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;(2-bromo-4,5-difluorophenyl)methanol (CID 157434046) is [2-amino-6-[4,5-difluoro-2-(hydroxymethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;[2-amino-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;(2-bromo-4,5-difluorophenyl)methanol.

What is the SMILES notation for [2-amino-6-[4,5-difluoro-2-(hydroxymethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;[2-amino-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;(2-bromo-4,5-difluorophenyl)methanol?

The canonical SMILES for [2-amino-6-[4,5-difluoro-2-(hydroxymethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;[2-amino-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;(2-bromo-4,5-difluorophenyl)methanol is CC1(C)OB(c2ccc3nc(N)nc(C(=O)N4Cc5ccccc5C4)c3c2)OC1(C)C.Nc1nc(C(=O)N2Cc3ccccc3C2)c2cc(-c3cc(F)c(F)cc3CO)ccc2n1.OCc1cc(F)c(F)cc1Br.

What is the InChIKey of [2-amino-6-[4,5-difluoro-2-(hydroxymethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;[2-amino-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;(2-bromo-4,5-difluorophenyl)methanol?

The InChIKey is BQWNWHQDYGAIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F2N4O2.C23H25BN4O3.C7H5BrF2O/c25-19-8-16(12-31)17(9-20(19)26)13-5-6-21-18(7-13)22(29-24(27)28-21)23(32)30-10-14-3-1-2-4-15(14)11-30;1-22(2)23(3,4)31-24(30-22)16-9-10-18-17(11-16)19(27-21(25)26-18)20(29)28-12-14-7-5-6-8-15(14)13-28;8-5-2-7(10)6(9)1-4(5)3-11/h1-9,31H,10-12H2,(H2,27,28,29);5-11H,12-13H2,1-4H3,(H2,25,26,27);1-2,11H,3H2.

What are the key properties of [2-amino-6-[4,5-difluoro-2-(hydroxymethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;[2-amino-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;(2-bromo-4,5-difluorophenyl)methanol?

[2-amino-6-[4,5-difluoro-2-(hydroxymethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;[2-amino-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;(2-bromo-4,5-difluorophenyl)methanol has a molecular weight of 1071.74 g/mol, XLogP of 8.69, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-6-[4,5-difluoro-2-(hydroxymethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;[2-amino-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;(2-bromo-4,5-difluorophenyl)methanol is sourced from PubChem (CID 157434046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).