(3-aminophenyl)boronic acid;2-[4-[4-[[8-(3-aminophenyl)quinazolin-2-yl]amino]phenyl]piperazin-1-yl]ethanol;2-[4-[4-[(8-bromoquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanol

C52H58BBrN12O4 — CID 158903701

IUPAC(3-aminophenyl)boronic acid;2-[4-[4-[[8-(3-aminophenyl)quinazolin-2-yl]amino]phenyl]piperazin-1-yl]ethanol;2-[4-[4-[(8-bromoquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanol
SMILESNc1cccc(-c2cccc3cnc(Nc4ccc(N5CCN(CCO)CC5)cc4)nc23)c1.Nc1cccc(B(O)O)c1.OCCN1CCN(c2ccc(Nc3ncc4cccc(Br)c4n3)cc2)CC1
InChIInChI=1S/C26H28N6O.C20H22BrN5O.C6H8BNO2/c27-21-5-1-3-19(17-21)24-6-2-4-20-18-28-26(30-25(20)24)29-22-7-9-23(10-8-22)32-13-11-31(12-14-32)15-16-33;21-18-3-1-2-15-14-22-20(24-19(15)18)23-16-4-6-17(7-5-16)26-10-8-25(9-11-26)12-13-27;8-6-3-1-2-5(4-6)7(9)10/h1-10,17-18,33H,11-16,27H2,(H,28,29,30);1-7,14,27H,8-13H2,(H,22,23,24);1-4,9-10H,8H2
InChIKeyJFTPFYBEJHOMQF-UHFFFAOYSA-N
MW1005.83 g/mol
LogP5.94
Rot. Bonds12

About (3-aminophenyl)boronic acid;2-[4-[4-[[8-(3-aminophenyl)quinazolin-2-yl]amino]phenyl]piperazin-1-yl]ethanol;2-[4-[4-[(8-bromoquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanol

(3-aminophenyl)boronic acid;2-[4-[4-[[8-(3-aminophenyl)quinazolin-2-yl]amino]phenyl]piperazin-1-yl]ethanol;2-[4-[4-[(8-bromoquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanol (PubChem CID 158903701) has the molecular formula C52H58BBrN12O4 and a molecular weight of 1005.83 g/mol. Its IUPAC name is (3-aminophenyl)boronic acid;2-[4-[4-[[8-(3-aminophenyl)quinazolin-2-yl]amino]phenyl]piperazin-1-yl]ethanol;2-[4-[4-[(8-bromoquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name(3-aminophenyl)boronic acid;2-[4-[4-[[8-(3-aminophenyl)quinazolin-2-yl]amino]phenyl]piperazin-1-yl]ethanol;2-[4-[4-[(8-bromoquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanol
PubChem CID158903701
Molecular FormulaC52H58BBrN12O4
Molecular Weight1005.83 g/mol
Exact Mass1004.40
IUPAC Name(3-aminophenyl)boronic acid;2-[4-[4-[[8-(3-aminophenyl)quinazolin-2-yl]amino]phenyl]piperazin-1-yl]ethanol;2-[4-[4-[(8-bromoquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanol
SMILESNc1cccc(-c2cccc3cnc(Nc4ccc(N5CCN(CCO)CC5)cc4)nc23)c1.Nc1cccc(B(O)O)c1.OCCN1CCN(c2ccc(Nc3ncc4cccc(Br)c4n3)cc2)CC1
InChIInChI=1S/C26H28N6O.C20H22BrN5O.C6H8BNO2/c27-21-5-1-3-19(17-21)24-6-2-4-20-18-28-26(30-25(20)24)29-22-7-9-23(10-8-22)32-13-11-31(12-14-32)15-16-33;21-18-3-1-2-15-14-22-20(24-19(15)18)23-16-4-6-17(7-5-16)26-10-8-25(9-11-26)12-13-27;8-6-3-1-2-5(4-6)7(9)10/h1-10,17-18,33H,11-16,27H2,(H,28,29,30);1-7,14,27H,8-13H2,(H,22,23,24);1-4,9-10H,8H2
InChIKeyJFTPFYBEJHOMQF-UHFFFAOYSA-N
XLogP5.94
TPSA221.54 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001005.83
LogP ≤ 55.94
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-[(8-Bromoquinazolin-2-yl)amino]-2,3-difluorophenyl]piperazin-1-yl]ethanol
CID 155788243
8-bromo-2-chloro-7-methylquinazoline;8-bromo-7-methyl-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;butan-1-ol;4-morpholin-4-ylaniline;2,2,2-trifluoroacetaldehyde
CID 157100026
8-bromo-2-chloroquinazoline;8-bromo-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;butan-1-ol;4-(4-methylpiperazin-1-yl)aniline;N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;2,2,2-trifluoroacetaldehyde
CID 160684495
6-bromo-N-[3-(morpholin-4-ylmethyl)-5-pyrimidin-5-ylphenyl]quinazolin-2-amine
CID 59325634
2-[4-[4-[(8-Bromoquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanol
CID 117908775
2-[4-[4-[[8-(3-Aminophenyl)quinazolin-2-yl]amino]phenyl]piperazin-1-yl]ethanol
CID 117910538
(4-(4-((8-Bromoquinazolin-2-yl)amino)phenyl)piperazin-1-yl)ethanol
CID 118162944
N-[5-(3-aminophenyl)-2-morpholin-4-yl-4-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine;5-bromo-4-N-(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-2-N,2-N-dipropylpyridine-2,4-diamine;ethane;methanol;propane
CID 144307056
2-[4-[4-[[8-(3-aminophenyl)-6H-quinazolin-6-ylium-2-yl]amino]phenyl]piperazin-1-yl]ethanol
CID 155620818
2-[4-(4-amino-2,5-difluorophenyl)piperazin-1-yl]ethanol;N-[3-(2-chloroquinazolin-8-yl)phenyl]prop-2-enamide;N-[3-[2-[2,5-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide
CID 157188557
8-bromo-2-chloroquinazoline;8-bromo-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;butan-1-ol;4-(4-methylpiperazin-1-yl)aniline
CID 157324324
8-(3-aminophenyl)-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;8-bromo-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;methane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 157647113

Frequently Asked Questions

What is the IUPAC name of (3-aminophenyl)boronic acid;2-[4-[4-[[8-(3-aminophenyl)quinazolin-2-yl]amino]phenyl]piperazin-1-yl]ethanol;2-[4-[4-[(8-bromoquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanol?
The IUPAC name of (3-aminophenyl)boronic acid;2-[4-[4-[[8-(3-aminophenyl)quinazolin-2-yl]amino]phenyl]piperazin-1-yl]ethanol;2-[4-[4-[(8-bromoquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanol (CID 158903701) is (3-aminophenyl)boronic acid;2-[4-[4-[[8-(3-aminophenyl)quinazolin-2-yl]amino]phenyl]piperazin-1-yl]ethanol;2-[4-[4-[(8-bromoquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanol.
What is the SMILES notation for (3-aminophenyl)boronic acid;2-[4-[4-[[8-(3-aminophenyl)quinazolin-2-yl]amino]phenyl]piperazin-1-yl]ethanol;2-[4-[4-[(8-bromoquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanol?
The canonical SMILES for (3-aminophenyl)boronic acid;2-[4-[4-[[8-(3-aminophenyl)quinazolin-2-yl]amino]phenyl]piperazin-1-yl]ethanol;2-[4-[4-[(8-bromoquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanol is Nc1cccc(-c2cccc3cnc(Nc4ccc(N5CCN(CCO)CC5)cc4)nc23)c1.Nc1cccc(B(O)O)c1.OCCN1CCN(c2ccc(Nc3ncc4cccc(Br)c4n3)cc2)CC1.
What is the InChIKey of (3-aminophenyl)boronic acid;2-[4-[4-[[8-(3-aminophenyl)quinazolin-2-yl]amino]phenyl]piperazin-1-yl]ethanol;2-[4-[4-[(8-bromoquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanol?
The InChIKey is JFTPFYBEJHOMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O.C20H22BrN5O.C6H8BNO2/c27-21-5-1-3-19(17-21)24-6-2-4-20-18-28-26(30-25(20)24)29-22-7-9-23(10-8-22)32-13-11-31(12-14-32)15-16-33;21-18-3-1-2-15-14-22-20(24-19(15)18)23-16-4-6-17(7-5-16)26-10-8-25(9-11-26)12-13-27;8-6-3-1-2-5(4-6)7(9)10/h1-10,17-18,33H,11-16,27H2,(H,28,29,30);1-7,14,27H,8-13H2,(H,22,23,24);1-4,9-10H,8H2.
What are the key properties of (3-aminophenyl)boronic acid;2-[4-[4-[[8-(3-aminophenyl)quinazolin-2-yl]amino]phenyl]piperazin-1-yl]ethanol;2-[4-[4-[(8-bromoquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanol?
(3-aminophenyl)boronic acid;2-[4-[4-[[8-(3-aminophenyl)quinazolin-2-yl]amino]phenyl]piperazin-1-yl]ethanol;2-[4-[4-[(8-bromoquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanol has a molecular weight of 1005.83 g/mol, XLogP of 5.94, 12 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminophenyl)boronic acid;2-[4-[4-[[8-(3-aminophenyl)quinazolin-2-yl]amino]phenyl]piperazin-1-yl]ethanol;2-[4-[4-[(8-bromoquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 158903701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).