[4-[7-bromo-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]-methylborinic acid

C19H25BBrClFN5O2 — CID 171753969

About [4-[7-bromo-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]-methylborinic acid

[4-[7-bromo-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]-methylborinic acid (PubChem CID 171753969) has the molecular formula C19H25BBrClFN5O2 and a molecular weight of 500.61 g/mol. Its IUPAC name is [4-[7-bromo-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]-methylborinic acid.

Molecular Properties

• Compound Name: [4-[7-bromo-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]-methylborinic acid
• PubChem CID: 171753969
• Molecular Formula: C19H25BBrClFN5O2
• Molecular Weight: 500.61 g/mol
• Exact Mass: 499.10
• IUPAC Name: [4-[7-bromo-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]-methylborinic acid
• SMILES: CB(O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c(F)c(Br)c(Cl)cc23)CC1
• InChI: InChI=1S/C19H25BBrClFN5O2/c1-20(29)28-8-6-27(7-9-28)18-13-10-14(22)15(21)16(23)17(13)24-19(25-18)30-11-12-4-3-5-26(12)2/h10,12,29H,3-9,11H2,1-2H3/t12-/m0/s1
• InChIKey: CBXYJPROTPLFDO-LBPRGKRZSA-N
• XLogP: 2.89
• TPSA: 64.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.61
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[7-bromo-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]-methylborinic acid?

The IUPAC name of [4-[7-bromo-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]-methylborinic acid (CID 171753969) is [4-[7-bromo-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]-methylborinic acid.

What is the SMILES notation for [4-[7-bromo-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]-methylborinic acid?

The canonical SMILES for [4-[7-bromo-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]-methylborinic acid is CB(O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c(F)c(Br)c(Cl)cc23)CC1.

What is the InChIKey of [4-[7-bromo-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]-methylborinic acid?

The InChIKey is CBXYJPROTPLFDO-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H25BBrClFN5O2/c1-20(29)28-8-6-27(7-9-28)18-13-10-14(22)15(21)16(23)17(13)24-19(25-18)30-11-12-4-3-5-26(12)2/h10,12,29H,3-9,11H2,1-2H3/t12-/m0/s1.

What are the key properties of [4-[7-bromo-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]-methylborinic acid?

[4-[7-bromo-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]-methylborinic acid has a molecular weight of 500.61 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[7-bromo-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]-methylborinic acid is sourced from PubChem (CID 171753969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).