4-[[6-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-2-methylpyrazolo[1,5-a]quinazolin-5-one;2-methyl-4-[[4-(oxolan-3-ylmethoxy)-6-pyridin-3-ylquinazolin-2-yl]methyl]pyrazolo[1,5-a]quinazolin-5-one;pyridin-3-ylboronic acid

C60H54BBrN12O8 — CID 157420476

About 4-[[6-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-2-methylpyrazolo[1,5-a]quinazolin-5-one;2-methyl-4-[[4-(oxolan-3-ylmethoxy)-6-pyridin-3-ylquinazolin-2-yl]methyl]pyrazolo[1,5-a]quinazolin-5-one;pyridin-3-ylboronic acid

4-[[6-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-2-methylpyrazolo[1,5-a]quinazolin-5-one;2-methyl-4-[[4-(oxolan-3-ylmethoxy)-6-pyridin-3-ylquinazolin-2-yl]methyl]pyrazolo[1,5-a]quinazolin-5-one;pyridin-3-ylboronic acid (PubChem CID 157420476) has the molecular formula C60H54BBrN12O8 and a molecular weight of 1161.88 g/mol. Its IUPAC name is 4-[[6-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-2-methylpyrazolo[1,5-a]quinazolin-5-one;2-methyl-4-[[4-(oxolan-3-ylmethoxy)-6-pyridin-3-ylquinazolin-2-yl]methyl]pyrazolo[1,5-a]quinazolin-5-one;pyridin-3-ylboronic acid.

Molecular Properties

• Compound Name: 4-[[6-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-2-methylpyrazolo[1,5-a]quinazolin-5-one;2-methyl-4-[[4-(oxolan-3-ylmethoxy)-6-pyridin-3-ylquinazolin-2-yl]methyl]pyrazolo[1,5-a]quinazolin-5-one;pyridin-3-ylboronic acid
• PubChem CID: 157420476
• Molecular Formula: C60H54BBrN12O8
• Molecular Weight: 1161.88 g/mol
• Exact Mass: 1160.35
• IUPAC Name: 4-[[6-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-2-methylpyrazolo[1,5-a]quinazolin-5-one;2-methyl-4-[[4-(oxolan-3-ylmethoxy)-6-pyridin-3-ylquinazolin-2-yl]methyl]pyrazolo[1,5-a]quinazolin-5-one;pyridin-3-ylboronic acid
• SMILES: Cc1cc2n(Cc3nc(OCC4CCOC4)c4cc(-c5cccnc5)ccc4n3)c(=O)c3ccccc3n2n1.Cc1cc2n(Cc3nc(OCC4CCOC4)c4cc(Br)ccc4n3)c(=O)c3ccccc3n2n1.OB(O)c1cccnc1
• InChI: InChI=1S/C30H26N6O3.C25H22BrN5O3.C5H6BNO2/c1-19-13-28-35(30(37)23-6-2-3-7-26(23)36(28)34-19)16-27-32-25-9-8-21(22-5-4-11-31-15-22)14-24(25)29(33-27)39-18-20-10-12-38-17-20;1-15-10-23-30(25(32)18-4-2-3-5-21(18)31(23)29-15)12-22-27-20-7-6-17(26)11-19(20)24(28-22)34-14-16-8-9-33-13-16;8-6(9)5-2-1-3-7-4-5/h2-9,11,13-15,20H,10,12,16-18H2,1H3;2-7,10-11,16H,8-9,12-14H2,1H3;1-4,8-9H
• InChIKey: BPIOZSGQTQEFGF-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 233.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1161.88
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[6-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-2-methylpyrazolo[1,5-a]quinazolin-5-one;2-methyl-4-[[4-(oxolan-3-ylmethoxy)-6-pyridin-3-ylquinazolin-2-yl]methyl]pyrazolo[1,5-a]quinazolin-5-one;pyridin-3-ylboronic acid?

The IUPAC name of 4-[[6-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-2-methylpyrazolo[1,5-a]quinazolin-5-one;2-methyl-4-[[4-(oxolan-3-ylmethoxy)-6-pyridin-3-ylquinazolin-2-yl]methyl]pyrazolo[1,5-a]quinazolin-5-one;pyridin-3-ylboronic acid (CID 157420476) is 4-[[6-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-2-methylpyrazolo[1,5-a]quinazolin-5-one;2-methyl-4-[[4-(oxolan-3-ylmethoxy)-6-pyridin-3-ylquinazolin-2-yl]methyl]pyrazolo[1,5-a]quinazolin-5-one;pyridin-3-ylboronic acid.

What is the SMILES notation for 4-[[6-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-2-methylpyrazolo[1,5-a]quinazolin-5-one;2-methyl-4-[[4-(oxolan-3-ylmethoxy)-6-pyridin-3-ylquinazolin-2-yl]methyl]pyrazolo[1,5-a]quinazolin-5-one;pyridin-3-ylboronic acid?

The canonical SMILES for 4-[[6-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-2-methylpyrazolo[1,5-a]quinazolin-5-one;2-methyl-4-[[4-(oxolan-3-ylmethoxy)-6-pyridin-3-ylquinazolin-2-yl]methyl]pyrazolo[1,5-a]quinazolin-5-one;pyridin-3-ylboronic acid is Cc1cc2n(Cc3nc(OCC4CCOC4)c4cc(-c5cccnc5)ccc4n3)c(=O)c3ccccc3n2n1.Cc1cc2n(Cc3nc(OCC4CCOC4)c4cc(Br)ccc4n3)c(=O)c3ccccc3n2n1.OB(O)c1cccnc1.

What is the InChIKey of 4-[[6-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-2-methylpyrazolo[1,5-a]quinazolin-5-one;2-methyl-4-[[4-(oxolan-3-ylmethoxy)-6-pyridin-3-ylquinazolin-2-yl]methyl]pyrazolo[1,5-a]quinazolin-5-one;pyridin-3-ylboronic acid?

The InChIKey is BPIOZSGQTQEFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N6O3.C25H22BrN5O3.C5H6BNO2/c1-19-13-28-35(30(37)23-6-2-3-7-26(23)36(28)34-19)16-27-32-25-9-8-21(22-5-4-11-31-15-22)14-24(25)29(33-27)39-18-20-10-12-38-17-20;1-15-10-23-30(25(32)18-4-2-3-5-21(18)31(23)29-15)12-22-27-20-7-6-17(26)11-19(20)24(28-22)34-14-16-8-9-33-13-16;8-6(9)5-2-1-3-7-4-5/h2-9,11,13-15,20H,10,12,16-18H2,1H3;2-7,10-11,16H,8-9,12-14H2,1H3;1-4,8-9H.

What are the key properties of 4-[[6-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-2-methylpyrazolo[1,5-a]quinazolin-5-one;2-methyl-4-[[4-(oxolan-3-ylmethoxy)-6-pyridin-3-ylquinazolin-2-yl]methyl]pyrazolo[1,5-a]quinazolin-5-one;pyridin-3-ylboronic acid?

4-[[6-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-2-methylpyrazolo[1,5-a]quinazolin-5-one;2-methyl-4-[[4-(oxolan-3-ylmethoxy)-6-pyridin-3-ylquinazolin-2-yl]methyl]pyrazolo[1,5-a]quinazolin-5-one;pyridin-3-ylboronic acid has a molecular weight of 1161.88 g/mol, XLogP of 7.31, 12 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-2-methylpyrazolo[1,5-a]quinazolin-5-one;2-methyl-4-[[4-(oxolan-3-ylmethoxy)-6-pyridin-3-ylquinazolin-2-yl]methyl]pyrazolo[1,5-a]quinazolin-5-one;pyridin-3-ylboronic acid is sourced from PubChem (CID 157420476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).