(3-aminophenyl)boronic acid;8-(3-aminophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;8-bromo-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;methane

C51H58BBrN12O2 — CID 158841039

IUPAC(3-aminophenyl)boronic acid;8-(3-aminophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;8-bromo-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;methane
SMILESC.CN1CCN(c2ccc(Nc3ncc4cccc(-c5cccc(N)c5)c4n3)cc2)CC1.CN1CCN(c2ccc(Nc3ncc4cccc(Br)c4n3)cc2)CC1.Nc1cccc(B(O)O)c1
InChIInChI=1S/C25H26N6.C19H20BrN5.C6H8BNO2.CH4/c1-30-12-14-31(15-13-30)22-10-8-21(9-11-22)28-25-27-17-19-5-3-7-23(24(19)29-25)18-4-2-6-20(26)16-18;1-24-9-11-25(12-10-24)16-7-5-15(6-8-16)22-19-21-13-14-3-2-4-17(20)18(14)23-19;8-6-3-1-2-5(4-6)7(9)10;/h2-11,16-17H,12-15,26H2,1H3,(H,27,28,29);2-8,13H,9-12H2,1H3,(H,21,22,23);1-4,9-10H,8H2;1H4
InChIKeyIYGBGAVZZNAYNP-UHFFFAOYSA-N
MW961.82 g/mol
LogP7.85
Rot. Bonds8

About (3-aminophenyl)boronic acid;8-(3-aminophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;8-bromo-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;methane

(3-aminophenyl)boronic acid;8-(3-aminophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;8-bromo-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;methane (PubChem CID 158841039) has the molecular formula C51H58BBrN12O2 and a molecular weight of 961.82 g/mol. Its IUPAC name is (3-aminophenyl)boronic acid;8-(3-aminophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;8-bromo-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;methane.

Molecular Properties

Compound Name(3-aminophenyl)boronic acid;8-(3-aminophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;8-bromo-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;methane
PubChem CID158841039
Molecular FormulaC51H58BBrN12O2
Molecular Weight961.82 g/mol
Exact Mass960.41
IUPAC Name(3-aminophenyl)boronic acid;8-(3-aminophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;8-bromo-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;methane
SMILESC.CN1CCN(c2ccc(Nc3ncc4cccc(-c5cccc(N)c5)c4n3)cc2)CC1.CN1CCN(c2ccc(Nc3ncc4cccc(Br)c4n3)cc2)CC1.Nc1cccc(B(O)O)c1
InChIInChI=1S/C25H26N6.C19H20BrN5.C6H8BNO2.CH4/c1-30-12-14-31(15-13-30)22-10-8-21(9-11-22)28-25-27-17-19-5-3-7-23(24(19)29-25)18-4-2-6-20(26)16-18;1-24-9-11-25(12-10-24)16-7-5-15(6-8-16)22-19-21-13-14-3-2-4-17(20)18(14)23-19;8-6-3-1-2-5(4-6)7(9)10;/h2-11,16-17H,12-15,26H2,1H3,(H,27,28,29);2-8,13H,9-12H2,1H3,(H,21,22,23);1-4,9-10H,8H2;1H4
InChIKeyIYGBGAVZZNAYNP-UHFFFAOYSA-N
XLogP7.85
TPSA181.08 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500961.82
LogP ≤ 57.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

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

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
N-[2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-7-phenylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;N'-[2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]propane-1,3-diamine;N',N'-dimethyl-N-[8-methyl-7-phenyl-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]propane-1,3-diamine;N',N'-dimethyl-N-[8-methyl-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]ethane-1,2-diamine;N',N'-dimethyl-N-[8-methyl-2-[3-pyridin-2-yl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]propane-1,3-diamine;N',N'-dimethyl-N-[8-methyl-2-[3-pyrimidin-5-yl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]propane-1,3-diamine
CID 161164722
8-bromo-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine
CID 169275311
8-bromo-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]quinazolin-2-amine
CID 169275332
3,3-difluoro-N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;3-methyl-N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]but-2-enamide
CID 157795083
3,3-difluoro-N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;2-methyl-N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide
CID 159691341
N-[3-[2-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide;N-[3-[2-[4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide
CID 161726191
[4-[3-[(6-Bromoquinazolin-2-yl)amino]phenyl]piperidin-1-yl]-methylborinic acid
CID 59325452
6-Bromo-2-[4-(2-phenyl-1-piperidin-3-ylpropyl)piperazin-1-yl]quinazoline
CID 67158528
6-bromo-2-[(2R)-2-(3-phenyl-1-piperidin-3-ylpropyl)piperazin-1-yl]quinazoline
CID 69129028
8-bromo-N-(4-(4-methylpiperazin-1-yl)phenyl)quinazolin-2-amine
CID 117908934
(4-(4-((8-Bromoquinazolin-2-yl)amino)phenyl)piperazin-1-yl)ethanol
CID 118162944

Frequently Asked Questions

What is the IUPAC name of (3-aminophenyl)boronic acid;8-(3-aminophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;8-bromo-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;methane?
The IUPAC name of (3-aminophenyl)boronic acid;8-(3-aminophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;8-bromo-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;methane (CID 158841039) is (3-aminophenyl)boronic acid;8-(3-aminophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;8-bromo-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;methane.
What is the SMILES notation for (3-aminophenyl)boronic acid;8-(3-aminophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;8-bromo-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;methane?
The canonical SMILES for (3-aminophenyl)boronic acid;8-(3-aminophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;8-bromo-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;methane is C.CN1CCN(c2ccc(Nc3ncc4cccc(-c5cccc(N)c5)c4n3)cc2)CC1.CN1CCN(c2ccc(Nc3ncc4cccc(Br)c4n3)cc2)CC1.Nc1cccc(B(O)O)c1.
What is the InChIKey of (3-aminophenyl)boronic acid;8-(3-aminophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;8-bromo-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;methane?
The InChIKey is IYGBGAVZZNAYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6.C19H20BrN5.C6H8BNO2.CH4/c1-30-12-14-31(15-13-30)22-10-8-21(9-11-22)28-25-27-17-19-5-3-7-23(24(19)29-25)18-4-2-6-20(26)16-18;1-24-9-11-25(12-10-24)16-7-5-15(6-8-16)22-19-21-13-14-3-2-4-17(20)18(14)23-19;8-6-3-1-2-5(4-6)7(9)10;/h2-11,16-17H,12-15,26H2,1H3,(H,27,28,29);2-8,13H,9-12H2,1H3,(H,21,22,23);1-4,9-10H,8H2;1H4.
What are the key properties of (3-aminophenyl)boronic acid;8-(3-aminophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;8-bromo-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;methane?
(3-aminophenyl)boronic acid;8-(3-aminophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;8-bromo-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;methane has a molecular weight of 961.82 g/mol, XLogP of 7.85, 8 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminophenyl)boronic acid;8-(3-aminophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;8-bromo-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;methane is sourced from PubChem (CID 158841039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).