azane;cyclobutane-1,1-dicarboxylate;N-[2-methyl-5-(methylaminomethyl)phenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide;platinum(2+)

C36H39N7O5Pt — CID 71506892

IUPACazane;cyclobutane-1,1-dicarboxylate;N-[2-methyl-5-(methylaminomethyl)phenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide;platinum(2+)
SMILESCNCc1ccc(C)c(NC(=O)c2ccc(Nc3nc(-c4ccccc4)c4ccccc4n3)cc2)c1.N.N.O=C([O-])C1(C(=O)[O-])CCC1.[Pt+2]
InChIInChI=1S/C30H27N5O.C6H8O4.2H3N.Pt/c1-20-12-13-21(19-31-2)18-27(20)33-29(36)23-14-16-24(17-15-23)32-30-34-26-11-7-6-10-25(26)28(35-30)22-8-4-3-5-9-22;7-4(8)6(5(9)10)2-1-3-6;;;/h3-18,31H,19H2,1-2H3,(H,33,36)(H,32,34,35);1-3H2,(H,7,8)(H,9,10);2*1H3;/q;;;;+2/p-2
InChIKeyGEHTZTKSNGPYPV-UHFFFAOYSA-L
MW844.83 g/mol
LogP4.30
Rot. Bonds9

About azane;cyclobutane-1,1-dicarboxylate;N-[2-methyl-5-(methylaminomethyl)phenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide;platinum(2+)

azane;cyclobutane-1,1-dicarboxylate;N-[2-methyl-5-(methylaminomethyl)phenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide;platinum(2+) (PubChem CID 71506892) has the molecular formula C36H39N7O5Pt and a molecular weight of 844.83 g/mol. Its IUPAC name is azane;cyclobutane-1,1-dicarboxylate;N-[2-methyl-5-(methylaminomethyl)phenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide;platinum(2+).

Molecular Properties

Compound Nameazane;cyclobutane-1,1-dicarboxylate;N-[2-methyl-5-(methylaminomethyl)phenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide;platinum(2+)
PubChem CID71506892
Molecular FormulaC36H39N7O5Pt
Molecular Weight844.83 g/mol
Exact Mass844.27
IUPAC Nameazane;cyclobutane-1,1-dicarboxylate;N-[2-methyl-5-(methylaminomethyl)phenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide;platinum(2+)
SMILESCNCc1ccc(C)c(NC(=O)c2ccc(Nc3nc(-c4ccccc4)c4ccccc4n3)cc2)c1.N.N.O=C([O-])C1(C(=O)[O-])CCC1.[Pt+2]
InChIInChI=1S/C30H27N5O.C6H8O4.2H3N.Pt/c1-20-12-13-21(19-31-2)18-27(20)33-29(36)23-14-16-24(17-15-23)32-30-34-26-11-7-6-10-25(26)28(35-30)22-8-4-3-5-9-22;7-4(8)6(5(9)10)2-1-3-6;;;/h3-18,31H,19H2,1-2H3,(H,33,36)(H,32,34,35);1-3H2,(H,7,8)(H,9,10);2*1H3;/q;;;;+2/p-2
InChIKeyGEHTZTKSNGPYPV-UHFFFAOYSA-L
XLogP4.30
TPSA229.20 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.83
LogP ≤ 54.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[5-(2-cyclopropylethyl)-2-methylphenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide
CID 159012205
N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide;molecular hydrogen
CID 145476375
N-[5-[2-(dimethylamino)ethylsulfamoyl]-2-methylphenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide
CID 25073629
N-[3-[(2-hydroxyethylamino)methyl]-2-methylphenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide
CID 69045980
4-[[4-(2-bromophenyl)quinazolin-2-yl]amino]-N-[5-[(dimethylamino)methyl]-2-methylphenyl]benzamide
CID 25073319
4-[[4-(2,3-dichlorophenyl)quinazolin-2-yl]amino]-N-[5-[(dimethylamino)methyl]-2-methylphenyl]benzamide
CID 25073323
4-[[4-(5-aminocyclopenta-1,3-dien-1-yl)quinazolin-2-yl]amino]-N-[5-[(dimethylamino)methyl]-2-methylphenyl]benzamide
CID 25073626
4-[2-[4-[(2,6-dimethylphenyl)carbamoyl]anilino]quinazolin-4-yl]benzamide
CID 25071136
4-methyl-3-[[4-(4-phenylquinazolin-2-yl)benzoyl]amino]benzoic acid
CID 174610265
N-(2,6-dimethylphenyl)-4-[[4-(4-methoxyphenyl)quinazolin-2-yl]amino]benzamide
CID 25069523
methyl 4-[(4-phenylquinazolin-2-yl)amino]benzoate
CID 4547091
N-(2,6-dimethylphenyl)-4-[(6-methyl-4-phenylquinazolin-2-yl)amino]benzamide
CID 3129496

Frequently Asked Questions

What is the IUPAC name of azane;cyclobutane-1,1-dicarboxylate;N-[2-methyl-5-(methylaminomethyl)phenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide;platinum(2+)?
The IUPAC name of azane;cyclobutane-1,1-dicarboxylate;N-[2-methyl-5-(methylaminomethyl)phenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide;platinum(2+) (CID 71506892) is azane;cyclobutane-1,1-dicarboxylate;N-[2-methyl-5-(methylaminomethyl)phenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide;platinum(2+).
What is the SMILES notation for azane;cyclobutane-1,1-dicarboxylate;N-[2-methyl-5-(methylaminomethyl)phenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide;platinum(2+)?
The canonical SMILES for azane;cyclobutane-1,1-dicarboxylate;N-[2-methyl-5-(methylaminomethyl)phenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide;platinum(2+) is CNCc1ccc(C)c(NC(=O)c2ccc(Nc3nc(-c4ccccc4)c4ccccc4n3)cc2)c1.N.N.O=C([O-])C1(C(=O)[O-])CCC1.[Pt+2].
What is the InChIKey of azane;cyclobutane-1,1-dicarboxylate;N-[2-methyl-5-(methylaminomethyl)phenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide;platinum(2+)?
The InChIKey is GEHTZTKSNGPYPV-UHFFFAOYSA-L. The full InChI is InChI=1S/C30H27N5O.C6H8O4.2H3N.Pt/c1-20-12-13-21(19-31-2)18-27(20)33-29(36)23-14-16-24(17-15-23)32-30-34-26-11-7-6-10-25(26)28(35-30)22-8-4-3-5-9-22;7-4(8)6(5(9)10)2-1-3-6;;;/h3-18,31H,19H2,1-2H3,(H,33,36)(H,32,34,35);1-3H2,(H,7,8)(H,9,10);2*1H3;/q;;;;+2/p-2.
What are the key properties of azane;cyclobutane-1,1-dicarboxylate;N-[2-methyl-5-(methylaminomethyl)phenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide;platinum(2+)?
azane;cyclobutane-1,1-dicarboxylate;N-[2-methyl-5-(methylaminomethyl)phenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide;platinum(2+) has a molecular weight of 844.83 g/mol, XLogP of 4.30, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for azane;cyclobutane-1,1-dicarboxylate;N-[2-methyl-5-(methylaminomethyl)phenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide;platinum(2+) is sourced from PubChem (CID 71506892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).