[4-[4-[[5-bromo-4-(N-cyclohexylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-methylborinic acid

C27H34BBrN6O — CID 58299586

About [4-[4-[[5-bromo-4-(N-cyclohexylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-methylborinic acid

[4-[4-[[5-bromo-4-(N-cyclohexylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-methylborinic acid (PubChem CID 58299586) has the molecular formula C27H34BBrN6O and a molecular weight of 549.33 g/mol. Its IUPAC name is [4-[4-[[5-bromo-4-(N-cyclohexylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-methylborinic acid.

Molecular Properties

• Compound Name: [4-[4-[[5-bromo-4-(N-cyclohexylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-methylborinic acid
• PubChem CID: 58299586
• Molecular Formula: C27H34BBrN6O
• Molecular Weight: 549.33 g/mol
• Exact Mass: 548.21
• IUPAC Name: [4-[4-[[5-bromo-4-(N-cyclohexylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-methylborinic acid
• SMILES: CB(O)N1CCN(c2ccc(Nc3ncc(Br)c(N(c4ccccc4)C4CCCCC4)n3)cc2)CC1
• InChI: InChI=1S/C27H34BBrN6O/c1-28(36)34-18-16-33(17-19-34)22-14-12-21(13-15-22)31-27-30-20-25(29)26(32-27)35(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2,4-5,8-9,12-15,20,24,36H,3,6-7,10-11,16-19H2,1H3,(H,30,31,32)
• InChIKey: WBBXWYWPNWRRLV-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 67.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.33
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[5-bromo-4-(N-cyclohexylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-methylborinic acid?

The IUPAC name of [4-[4-[[5-bromo-4-(N-cyclohexylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-methylborinic acid (CID 58299586) is [4-[4-[[5-bromo-4-(N-cyclohexylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-methylborinic acid.

What is the SMILES notation for [4-[4-[[5-bromo-4-(N-cyclohexylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-methylborinic acid?

The canonical SMILES for [4-[4-[[5-bromo-4-(N-cyclohexylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-methylborinic acid is CB(O)N1CCN(c2ccc(Nc3ncc(Br)c(N(c4ccccc4)C4CCCCC4)n3)cc2)CC1.

What is the InChIKey of [4-[4-[[5-bromo-4-(N-cyclohexylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-methylborinic acid?

The InChIKey is WBBXWYWPNWRRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34BBrN6O/c1-28(36)34-18-16-33(17-19-34)22-14-12-21(13-15-22)31-27-30-20-25(29)26(32-27)35(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2,4-5,8-9,12-15,20,24,36H,3,6-7,10-11,16-19H2,1H3,(H,30,31,32).

What are the key properties of [4-[4-[[5-bromo-4-(N-cyclohexylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-methylborinic acid?

[4-[4-[[5-bromo-4-(N-cyclohexylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-methylborinic acid has a molecular weight of 549.33 g/mol, XLogP of 5.69, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[[5-bromo-4-(N-cyclohexylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-methylborinic acid is sourced from PubChem (CID 58299586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).