2-[(7-bromo-2-pyridin-3-ylquinazolin-4-yl)amino]benzamide;(3-fluorophenyl)boronic acid;2-[[7-(3-fluorophenyl)-2-pyridin-3-ylquinazolin-4-yl]amino]benzamide

C52H38BBrF2N10O4 — CID 157102395

IUPAC2-[(7-bromo-2-pyridin-3-ylquinazolin-4-yl)amino]benzamide;(3-fluorophenyl)boronic acid;2-[[7-(3-fluorophenyl)-2-pyridin-3-ylquinazolin-4-yl]amino]benzamide
SMILESNC(=O)c1ccccc1Nc1nc(-c2cccnc2)nc2cc(-c3cccc(F)c3)ccc12.NC(=O)c1ccccc1Nc1nc(-c2cccnc2)nc2cc(Br)ccc12.OB(O)c1cccc(F)c1
InChIInChI=1S/C26H18FN5O.C20H14BrN5O.C6H6BFO2/c27-19-7-3-5-16(13-19)17-10-11-21-23(14-17)31-25(18-6-4-12-29-15-18)32-26(21)30-22-9-2-1-8-20(22)24(28)33;21-13-7-8-15-17(10-13)25-19(12-4-3-9-23-11-12)26-20(15)24-16-6-2-1-5-14(16)18(22)27;8-6-3-1-2-5(4-6)7(9)10/h1-15H,(H2,28,33)(H,30,31,32);1-11H,(H2,22,27)(H,24,25,26);1-4,9-10H
InChIKeyAFXITKDLDXYMRX-UHFFFAOYSA-N
MW995.65 g/mol
LogP9.14
Rot. Bonds10

About 2-[(7-bromo-2-pyridin-3-ylquinazolin-4-yl)amino]benzamide;(3-fluorophenyl)boronic acid;2-[[7-(3-fluorophenyl)-2-pyridin-3-ylquinazolin-4-yl]amino]benzamide

2-[(7-bromo-2-pyridin-3-ylquinazolin-4-yl)amino]benzamide;(3-fluorophenyl)boronic acid;2-[[7-(3-fluorophenyl)-2-pyridin-3-ylquinazolin-4-yl]amino]benzamide (PubChem CID 157102395) has the molecular formula C52H38BBrF2N10O4 and a molecular weight of 995.65 g/mol. Its IUPAC name is 2-[(7-bromo-2-pyridin-3-ylquinazolin-4-yl)amino]benzamide;(3-fluorophenyl)boronic acid;2-[[7-(3-fluorophenyl)-2-pyridin-3-ylquinazolin-4-yl]amino]benzamide.

Molecular Properties

Compound Name2-[(7-bromo-2-pyridin-3-ylquinazolin-4-yl)amino]benzamide;(3-fluorophenyl)boronic acid;2-[[7-(3-fluorophenyl)-2-pyridin-3-ylquinazolin-4-yl]amino]benzamide
PubChem CID157102395
Molecular FormulaC52H38BBrF2N10O4
Molecular Weight995.65 g/mol
Exact Mass994.23
IUPAC Name2-[(7-bromo-2-pyridin-3-ylquinazolin-4-yl)amino]benzamide;(3-fluorophenyl)boronic acid;2-[[7-(3-fluorophenyl)-2-pyridin-3-ylquinazolin-4-yl]amino]benzamide
SMILESNC(=O)c1ccccc1Nc1nc(-c2cccnc2)nc2cc(-c3cccc(F)c3)ccc12.NC(=O)c1ccccc1Nc1nc(-c2cccnc2)nc2cc(Br)ccc12.OB(O)c1cccc(F)c1
InChIInChI=1S/C26H18FN5O.C20H14BrN5O.C6H6BFO2/c27-19-7-3-5-16(13-19)17-10-11-21-23(14-17)31-25(18-6-4-12-29-15-18)32-26(21)30-22-9-2-1-8-20(22)24(28)33;21-13-7-8-15-17(10-13)25-19(12-4-3-9-23-11-12)26-20(15)24-16-6-2-1-5-14(16)18(22)27;8-6-3-1-2-5(4-6)7(9)10/h1-15H,(H2,28,33)(H,30,31,32);1-11H,(H2,22,27)(H,24,25,26);1-4,9-10H
InChIKeyAFXITKDLDXYMRX-UHFFFAOYSA-N
XLogP9.14
TPSA228.04 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms70
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500995.65
LogP ≤ 59.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[(7-bromo-2-pyridin-3-ylquinazolin-4-yl)amino]benzamide;(3-fluorophenyl)boronic acid;2-[[7-(3-fluorophenyl)-2-pyridin-3-ylquinazolin-4-yl]amino]benzamide with MolForge

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Related Compounds

2-[[7-(3-Fluorophenyl)-2-pyridin-3-ylquinazolin-4-yl]amino]benzamide
CID 67298590
2-[[7-(4-Fluorophenyl)-2-pyridin-3-ylquinazolin-4-yl]amino]benzamide
CID 71181166
2-[[7-(2-Fluorophenyl)-2-pyridin-3-ylquinazolin-4-yl]amino]benzamide
CID 71181214
2-[[7-(3,4-Difluorophenyl)-2-pyridin-3-ylquinazolin-4-yl]amino]benzamide
CID 71181216
2-[[7-(2,3-Difluorophenyl)-2-pyridin-3-ylquinazolin-4-yl]amino]benzamide
CID 71181217
2-[[7-(2,5-Difluorophenyl)-2-pyridin-3-ylquinazolin-4-yl]amino]benzamide
CID 71181218
2-[[7-(2,4-Difluorophenyl)-2-pyridin-3-ylquinazolin-4-yl]amino]benzamide
CID 71181221
2-[[7-(3,5-Difluorophenyl)-2-pyridin-3-ylquinazolin-4-yl]amino]benzamide
CID 71181226
6-[[[5-Fluoro-2-[6-[5-fluoro-6-(isoquinolin-6-ylmethylamino)pyrimidin-4-yl]quinolin-7-yl]-6-quinolin-6-ylpyrimidin-4-yl]amino]methyl]naphthalene-2-carboxamide
CID 145293426
N-[(3-bromophenyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;N-[(4-bromophenyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;N-[(4-fluorophenyl)methyl]-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxamide
CID 161411118
4-amino-N-[1-(5-bromo-2-fluoroanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide
CID 163272097
3-bromo-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;1-[4-methyl-3-[(2-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;2-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-amine
CID 164981657

Frequently Asked Questions

What is the IUPAC name of 2-[(7-bromo-2-pyridin-3-ylquinazolin-4-yl)amino]benzamide;(3-fluorophenyl)boronic acid;2-[[7-(3-fluorophenyl)-2-pyridin-3-ylquinazolin-4-yl]amino]benzamide?
The IUPAC name of 2-[(7-bromo-2-pyridin-3-ylquinazolin-4-yl)amino]benzamide;(3-fluorophenyl)boronic acid;2-[[7-(3-fluorophenyl)-2-pyridin-3-ylquinazolin-4-yl]amino]benzamide (CID 157102395) is 2-[(7-bromo-2-pyridin-3-ylquinazolin-4-yl)amino]benzamide;(3-fluorophenyl)boronic acid;2-[[7-(3-fluorophenyl)-2-pyridin-3-ylquinazolin-4-yl]amino]benzamide.
What is the SMILES notation for 2-[(7-bromo-2-pyridin-3-ylquinazolin-4-yl)amino]benzamide;(3-fluorophenyl)boronic acid;2-[[7-(3-fluorophenyl)-2-pyridin-3-ylquinazolin-4-yl]amino]benzamide?
The canonical SMILES for 2-[(7-bromo-2-pyridin-3-ylquinazolin-4-yl)amino]benzamide;(3-fluorophenyl)boronic acid;2-[[7-(3-fluorophenyl)-2-pyridin-3-ylquinazolin-4-yl]amino]benzamide is NC(=O)c1ccccc1Nc1nc(-c2cccnc2)nc2cc(-c3cccc(F)c3)ccc12.NC(=O)c1ccccc1Nc1nc(-c2cccnc2)nc2cc(Br)ccc12.OB(O)c1cccc(F)c1.
What is the InChIKey of 2-[(7-bromo-2-pyridin-3-ylquinazolin-4-yl)amino]benzamide;(3-fluorophenyl)boronic acid;2-[[7-(3-fluorophenyl)-2-pyridin-3-ylquinazolin-4-yl]amino]benzamide?
The InChIKey is AFXITKDLDXYMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18FN5O.C20H14BrN5O.C6H6BFO2/c27-19-7-3-5-16(13-19)17-10-11-21-23(14-17)31-25(18-6-4-12-29-15-18)32-26(21)30-22-9-2-1-8-20(22)24(28)33;21-13-7-8-15-17(10-13)25-19(12-4-3-9-23-11-12)26-20(15)24-16-6-2-1-5-14(16)18(22)27;8-6-3-1-2-5(4-6)7(9)10/h1-15H,(H2,28,33)(H,30,31,32);1-11H,(H2,22,27)(H,24,25,26);1-4,9-10H.
What are the key properties of 2-[(7-bromo-2-pyridin-3-ylquinazolin-4-yl)amino]benzamide;(3-fluorophenyl)boronic acid;2-[[7-(3-fluorophenyl)-2-pyridin-3-ylquinazolin-4-yl]amino]benzamide?
2-[(7-bromo-2-pyridin-3-ylquinazolin-4-yl)amino]benzamide;(3-fluorophenyl)boronic acid;2-[[7-(3-fluorophenyl)-2-pyridin-3-ylquinazolin-4-yl]amino]benzamide has a molecular weight of 995.65 g/mol, XLogP of 9.14, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-bromo-2-pyridin-3-ylquinazolin-4-yl)amino]benzamide;(3-fluorophenyl)boronic acid;2-[[7-(3-fluorophenyl)-2-pyridin-3-ylquinazolin-4-yl]amino]benzamide is sourced from PubChem (CID 157102395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).