N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide;molecular hydrogen

C34H38N6O — CID 145476375

IUPACN-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide;molecular hydrogen
SMILESCc1ccc(CN2CCN(C)CC2)cc1NC(=O)c1ccc(Nc2nc(-c3ccccc3)c3ccccc3n2)cc1.[H][H].[H][H]
InChIInChI=1S/C34H34N6O.2H2/c1-24-12-13-25(23-40-20-18-39(2)19-21-40)22-31(24)36-33(41)27-14-16-28(17-15-27)35-34-37-30-11-7-6-10-29(30)32(38-34)26-8-4-3-5-9-26;;/h3-17,22H,18-21,23H2,1-2H3,(H,36,41)(H,35,37,38);2*1H
InChIKeyOPGRJPOGKDAQOR-UHFFFAOYSA-N
MW546.72 g/mol
LogP6.84
Rot. Bonds7

About N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide;molecular hydrogen

N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide;molecular hydrogen (PubChem CID 145476375) has the molecular formula C34H38N6O and a molecular weight of 546.72 g/mol. Its IUPAC name is N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide;molecular hydrogen.

Molecular Properties

Compound NameN-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide;molecular hydrogen
PubChem CID145476375
Molecular FormulaC34H38N6O
Molecular Weight546.72 g/mol
Exact Mass546.31
IUPAC NameN-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide;molecular hydrogen
SMILESCc1ccc(CN2CCN(C)CC2)cc1NC(=O)c1ccc(Nc2nc(-c3ccccc3)c3ccccc3n2)cc1.[H][H].[H][H]
InChIInChI=1S/C34H34N6O.2H2/c1-24-12-13-25(23-40-20-18-39(2)19-21-40)22-31(24)36-33(41)27-14-16-28(17-15-27)35-34-37-30-11-7-6-10-29(30)32(38-34)26-8-4-3-5-9-26;;/h3-17,22H,18-21,23H2,1-2H3,(H,36,41)(H,35,37,38);2*1H
InChIKeyOPGRJPOGKDAQOR-UHFFFAOYSA-N
XLogP6.84
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.72
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-(2-cyclopropylethyl)-2-methylphenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide
CID 159012205
azane;cyclobutane-1,1-dicarboxylate;N-[2-methyl-5-(methylaminomethyl)phenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide;platinum(2+)
CID 71506892
4-[[4-(2-bromophenyl)quinazolin-2-yl]amino]-N-[5-[(dimethylamino)methyl]-2-methylphenyl]benzamide
CID 25073319
N-[5-[2-(dimethylamino)ethylsulfamoyl]-2-methylphenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide
CID 25073629
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-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;molecular hydrogen
CID 157040347
4-[[4-(4-fluorophenyl)-5-methylsulfanyl-2-pyridinyl]amino]-N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide
CID 134541306
4-methyl-3-[[4-(4-phenylquinazolin-2-yl)benzoyl]amino]benzoic acid
CID 174610265
N-[3-[(2-hydroxyethylamino)methyl]-2-methylphenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide
CID 69045980
4-[[4-(4-fluorophenyl)-5-methoxypyrimidin-2-yl]amino]-N-[2-methyl-5-(piperazin-1-ylmethyl)phenyl]benzamide
CID 134541768
N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzamide;N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;N-[3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzamide;propane;bis(N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide)
CID 161040635

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide;molecular hydrogen?
The IUPAC name of N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide;molecular hydrogen (CID 145476375) is N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide;molecular hydrogen.
What is the SMILES notation for N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide;molecular hydrogen?
The canonical SMILES for N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide;molecular hydrogen is Cc1ccc(CN2CCN(C)CC2)cc1NC(=O)c1ccc(Nc2nc(-c3ccccc3)c3ccccc3n2)cc1.[H][H].[H][H].
What is the InChIKey of N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide;molecular hydrogen?
The InChIKey is OPGRJPOGKDAQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N6O.2H2/c1-24-12-13-25(23-40-20-18-39(2)19-21-40)22-31(24)36-33(41)27-14-16-28(17-15-27)35-34-37-30-11-7-6-10-29(30)32(38-34)26-8-4-3-5-9-26;;/h3-17,22H,18-21,23H2,1-2H3,(H,36,41)(H,35,37,38);2*1H.
What are the key properties of N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide;molecular hydrogen?
N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide;molecular hydrogen has a molecular weight of 546.72 g/mol, XLogP of 6.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide;molecular hydrogen is sourced from PubChem (CID 145476375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).