N-[3-[(6-bromoquinazolin-2-yl)amino]-5-iodophenyl]acetamide;N-[3-[(6-bromoquinazolin-2-yl)amino]-5-pyridin-3-ylphenyl]acetamide;pyridin-3-ylboronic acid;N-[3-pyridin-3-yl-5-[(6-pyridin-3-ylquinazolin-2-yl)amino]phenyl]acetamide

C68H54BBr2IN16O5 — CID 158886847

IUPACN-[3-[(6-bromoquinazolin-2-yl)amino]-5-iodophenyl]acetamide;N-[3-[(6-bromoquinazolin-2-yl)amino]-5-pyridin-3-ylphenyl]acetamide;pyridin-3-ylboronic acid;N-[3-pyridin-3-yl-5-[(6-pyridin-3-ylquinazolin-2-yl)amino]phenyl]acetamide
SMILESCC(=O)Nc1cc(I)cc(Nc2ncc3cc(Br)ccc3n2)c1.CC(=O)Nc1cc(Nc2ncc3cc(-c4cccnc4)ccc3n2)cc(-c2cccnc2)c1.CC(=O)Nc1cc(Nc2ncc3cc(Br)ccc3n2)cc(-c2cccnc2)c1.OB(O)c1cccnc1
InChIInChI=1S/C26H20N6O.C21H16BrN5O.C16H12BrIN4O.C5H6BNO2/c1-17(33)30-23-11-21(20-5-3-9-28-15-20)12-24(13-23)31-26-29-16-22-10-18(6-7-25(22)32-26)19-4-2-8-27-14-19;1-13(28)25-18-8-15(14-3-2-6-23-11-14)9-19(10-18)26-21-24-12-16-7-17(22)4-5-20(16)27-21;1-9(23)20-13-5-12(18)6-14(7-13)21-16-19-8-10-4-11(17)2-3-15(10)22-16;8-6(9)5-2-1-3-7-4-5/h2-16H,1H3,(H,30,33)(H,29,31,32);2-12H,1H3,(H,25,28)(H,24,26,27);2-8H,1H3,(H,20,23)(H,19,21,22);1-4,8-9H
InChIKeyJDSSXPZUWPFIMP-UHFFFAOYSA-N
MW1472.81 g/mol
LogP14.07
Rot. Bonds13

About N-[3-[(6-bromoquinazolin-2-yl)amino]-5-iodophenyl]acetamide;N-[3-[(6-bromoquinazolin-2-yl)amino]-5-pyridin-3-ylphenyl]acetamide;pyridin-3-ylboronic acid;N-[3-pyridin-3-yl-5-[(6-pyridin-3-ylquinazolin-2-yl)amino]phenyl]acetamide

N-[3-[(6-bromoquinazolin-2-yl)amino]-5-iodophenyl]acetamide;N-[3-[(6-bromoquinazolin-2-yl)amino]-5-pyridin-3-ylphenyl]acetamide;pyridin-3-ylboronic acid;N-[3-pyridin-3-yl-5-[(6-pyridin-3-ylquinazolin-2-yl)amino]phenyl]acetamide (PubChem CID 158886847) has the molecular formula C68H54BBr2IN16O5 and a molecular weight of 1472.81 g/mol. Its IUPAC name is N-[3-[(6-bromoquinazolin-2-yl)amino]-5-iodophenyl]acetamide;N-[3-[(6-bromoquinazolin-2-yl)amino]-5-pyridin-3-ylphenyl]acetamide;pyridin-3-ylboronic acid;N-[3-pyridin-3-yl-5-[(6-pyridin-3-ylquinazolin-2-yl)amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[(6-bromoquinazolin-2-yl)amino]-5-iodophenyl]acetamide;N-[3-[(6-bromoquinazolin-2-yl)amino]-5-pyridin-3-ylphenyl]acetamide;pyridin-3-ylboronic acid;N-[3-pyridin-3-yl-5-[(6-pyridin-3-ylquinazolin-2-yl)amino]phenyl]acetamide
PubChem CID158886847
Molecular FormulaC68H54BBr2IN16O5
Molecular Weight1472.81 g/mol
Exact Mass1470.20
IUPAC NameN-[3-[(6-bromoquinazolin-2-yl)amino]-5-iodophenyl]acetamide;N-[3-[(6-bromoquinazolin-2-yl)amino]-5-pyridin-3-ylphenyl]acetamide;pyridin-3-ylboronic acid;N-[3-pyridin-3-yl-5-[(6-pyridin-3-ylquinazolin-2-yl)amino]phenyl]acetamide
SMILESCC(=O)Nc1cc(I)cc(Nc2ncc3cc(Br)ccc3n2)c1.CC(=O)Nc1cc(Nc2ncc3cc(-c4cccnc4)ccc3n2)cc(-c2cccnc2)c1.CC(=O)Nc1cc(Nc2ncc3cc(Br)ccc3n2)cc(-c2cccnc2)c1.OB(O)c1cccnc1
InChIInChI=1S/C26H20N6O.C21H16BrN5O.C16H12BrIN4O.C5H6BNO2/c1-17(33)30-23-11-21(20-5-3-9-28-15-20)12-24(13-23)31-26-29-16-22-10-18(6-7-25(22)32-26)19-4-2-8-27-14-19;1-13(28)25-18-8-15(14-3-2-6-23-11-14)9-19(10-18)26-21-24-12-16-7-17(22)4-5-20(16)27-21;1-9(23)20-13-5-12(18)6-14(7-13)21-16-19-8-10-4-11(17)2-3-15(10)22-16;8-6(9)5-2-1-3-7-4-5/h2-16H,1H3,(H,30,33)(H,29,31,32);2-12H,1H3,(H,25,28)(H,24,26,27);2-8H,1H3,(H,20,23)(H,19,21,22);1-4,8-9H
InChIKeyJDSSXPZUWPFIMP-UHFFFAOYSA-N
XLogP14.07
TPSA292.75 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms93
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001472.81
LogP ≤ 514.07
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze N-[3-[(6-bromoquinazolin-2-yl)amino]-5-iodophenyl]acetamide;N-[3-[(6-bromoquinazolin-2-yl)amino]-5-pyridin-3-ylphenyl]acetamide;pyridin-3-ylboronic acid;N-[3-pyridin-3-yl-5-[(6-pyridin-3-ylquinazolin-2-yl)amino]phenyl]acetamide with MolForge

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Related Compounds

N-(3-(6-bromoquinazolin-2-ylamino)-5-(pyridine-3-yl)phenyl)acetamide
CID 25017030
6-bromo-7-phenyl-1H-1,8-naphthyridin-2-one;7-phenyl-6-quinolin-6-yl-1H-1,8-naphthyridin-2-one;quinolin-6-ylboronic acid
CID 157240495
N-[3-[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]amino]anilino]quinazolin-8-yl]phenyl]prop-2-enamide;(3-aminophenyl)boronic acid;8-bromo-2-chloroquinazoline;3-(2-chloroquinazolin-8-yl)aniline
CID 157967564
N-[3-[(6-bromo-8-fluoroquinazolin-2-yl)amino]-5-[(dimethylamino)methyl]phenyl]acetamide;N-[3-[(dimethylamino)methyl]-5-[(6-ethynyl-8-fluoroquinazolin-2-yl)amino]phenyl]acetamide
CID 158000863
N-[3-amino-5-(1-methyl-6-oxo-3-pyridinyl)phenyl]acetamide;5-bromo-1H-pyridin-2-one;N-[3-[(6-bromoquinazolin-2-yl)amino]-5-(1-methyl-6-oxo-3-pyridinyl)phenyl]acetamide;methane
CID 158020636
8-bromo-2-chloroquinazoline;8-bromo-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;4-morpholin-4-ylaniline;N-[3-[2-(4-morpholin-4-ylanilino)quinazolin-8-yl]phenyl]prop-2-enamide
CID 158175062
acetic acid;acetyl acetate;2-amino-3-bromobenzonitrile;8-bromoquinazolin-4-amine;N-(8-bromoquinazolin-4-yl)acetamide;[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;8-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]quinazolin-4-amine;1,3,5-triazine
CID 158273782
N-[3-amino-5-(morpholin-4-ylmethyl)phenyl]acetamide;6-bromo-2-chloro-5-fluoroquinazoline;N-[3-[(6-bromo-5-fluoroquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)phenyl]acetamide
CID 158345056
(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
CID 158463394
(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
(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
1-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;6-bromo-N-methyl-2-pyridin-3-ylquinazolin-4-amine;1-[8-[4-(methylamino)-2-pyridin-3-ylquinazolin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;N-methyl-2-pyridin-3-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 158924062

Frequently Asked Questions

What is the IUPAC name of N-[3-[(6-bromoquinazolin-2-yl)amino]-5-iodophenyl]acetamide;N-[3-[(6-bromoquinazolin-2-yl)amino]-5-pyridin-3-ylphenyl]acetamide;pyridin-3-ylboronic acid;N-[3-pyridin-3-yl-5-[(6-pyridin-3-ylquinazolin-2-yl)amino]phenyl]acetamide?
The IUPAC name of N-[3-[(6-bromoquinazolin-2-yl)amino]-5-iodophenyl]acetamide;N-[3-[(6-bromoquinazolin-2-yl)amino]-5-pyridin-3-ylphenyl]acetamide;pyridin-3-ylboronic acid;N-[3-pyridin-3-yl-5-[(6-pyridin-3-ylquinazolin-2-yl)amino]phenyl]acetamide (CID 158886847) is N-[3-[(6-bromoquinazolin-2-yl)amino]-5-iodophenyl]acetamide;N-[3-[(6-bromoquinazolin-2-yl)amino]-5-pyridin-3-ylphenyl]acetamide;pyridin-3-ylboronic acid;N-[3-pyridin-3-yl-5-[(6-pyridin-3-ylquinazolin-2-yl)amino]phenyl]acetamide.
What is the SMILES notation for N-[3-[(6-bromoquinazolin-2-yl)amino]-5-iodophenyl]acetamide;N-[3-[(6-bromoquinazolin-2-yl)amino]-5-pyridin-3-ylphenyl]acetamide;pyridin-3-ylboronic acid;N-[3-pyridin-3-yl-5-[(6-pyridin-3-ylquinazolin-2-yl)amino]phenyl]acetamide?
The canonical SMILES for N-[3-[(6-bromoquinazolin-2-yl)amino]-5-iodophenyl]acetamide;N-[3-[(6-bromoquinazolin-2-yl)amino]-5-pyridin-3-ylphenyl]acetamide;pyridin-3-ylboronic acid;N-[3-pyridin-3-yl-5-[(6-pyridin-3-ylquinazolin-2-yl)amino]phenyl]acetamide is CC(=O)Nc1cc(I)cc(Nc2ncc3cc(Br)ccc3n2)c1.CC(=O)Nc1cc(Nc2ncc3cc(-c4cccnc4)ccc3n2)cc(-c2cccnc2)c1.CC(=O)Nc1cc(Nc2ncc3cc(Br)ccc3n2)cc(-c2cccnc2)c1.OB(O)c1cccnc1.
What is the InChIKey of N-[3-[(6-bromoquinazolin-2-yl)amino]-5-iodophenyl]acetamide;N-[3-[(6-bromoquinazolin-2-yl)amino]-5-pyridin-3-ylphenyl]acetamide;pyridin-3-ylboronic acid;N-[3-pyridin-3-yl-5-[(6-pyridin-3-ylquinazolin-2-yl)amino]phenyl]acetamide?
The InChIKey is JDSSXPZUWPFIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N6O.C21H16BrN5O.C16H12BrIN4O.C5H6BNO2/c1-17(33)30-23-11-21(20-5-3-9-28-15-20)12-24(13-23)31-26-29-16-22-10-18(6-7-25(22)32-26)19-4-2-8-27-14-19;1-13(28)25-18-8-15(14-3-2-6-23-11-14)9-19(10-18)26-21-24-12-16-7-17(22)4-5-20(16)27-21;1-9(23)20-13-5-12(18)6-14(7-13)21-16-19-8-10-4-11(17)2-3-15(10)22-16;8-6(9)5-2-1-3-7-4-5/h2-16H,1H3,(H,30,33)(H,29,31,32);2-12H,1H3,(H,25,28)(H,24,26,27);2-8H,1H3,(H,20,23)(H,19,21,22);1-4,8-9H.
What are the key properties of N-[3-[(6-bromoquinazolin-2-yl)amino]-5-iodophenyl]acetamide;N-[3-[(6-bromoquinazolin-2-yl)amino]-5-pyridin-3-ylphenyl]acetamide;pyridin-3-ylboronic acid;N-[3-pyridin-3-yl-5-[(6-pyridin-3-ylquinazolin-2-yl)amino]phenyl]acetamide?
N-[3-[(6-bromoquinazolin-2-yl)amino]-5-iodophenyl]acetamide;N-[3-[(6-bromoquinazolin-2-yl)amino]-5-pyridin-3-ylphenyl]acetamide;pyridin-3-ylboronic acid;N-[3-pyridin-3-yl-5-[(6-pyridin-3-ylquinazolin-2-yl)amino]phenyl]acetamide has a molecular weight of 1472.81 g/mol, XLogP of 14.07, 13 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(6-bromoquinazolin-2-yl)amino]-5-iodophenyl]acetamide;N-[3-[(6-bromoquinazolin-2-yl)amino]-5-pyridin-3-ylphenyl]acetamide;pyridin-3-ylboronic acid;N-[3-pyridin-3-yl-5-[(6-pyridin-3-ylquinazolin-2-yl)amino]phenyl]acetamide is sourced from PubChem (CID 158886847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).