N-[4-(dimethylamino)phenyl]-4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide

C28H26N6O2 — CID 59851947

IUPACN-[4-(dimethylamino)phenyl]-4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide
SMILESCN(C)c1ccc(NC(=O)c2ccc(Nc3ncc4c(n3)-c3ccccc3N(C)C(=O)C4)cc2)cc1
InChIInChI=1S/C28H26N6O2/c1-33(2)22-14-12-20(13-15-22)30-27(36)18-8-10-21(11-9-18)31-28-29-17-19-16-25(35)34(3)24-7-5-4-6-23(24)26(19)32-28/h4-15,17H,16H2,1-3H3,(H,30,36)(H,29,31,32)
InChIKeyYRGPRCKOOLUJPN-UHFFFAOYSA-N
MW478.56 g/mol
LogP4.72
Rot. Bonds5

About N-[4-(dimethylamino)phenyl]-4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide

N-[4-(dimethylamino)phenyl]-4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide (PubChem CID 59851947) has the molecular formula C28H26N6O2 and a molecular weight of 478.56 g/mol. Its IUPAC name is N-[4-(dimethylamino)phenyl]-4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)phenyl]-4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide
PubChem CID59851947
Molecular FormulaC28H26N6O2
Molecular Weight478.56 g/mol
Exact Mass478.21
IUPAC NameN-[4-(dimethylamino)phenyl]-4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide
SMILESCN(C)c1ccc(NC(=O)c2ccc(Nc3ncc4c(n3)-c3ccccc3N(C)C(=O)C4)cc2)cc1
InChIInChI=1S/C28H26N6O2/c1-33(2)22-14-12-20(13-15-22)30-27(36)18-8-10-21(11-9-18)31-28-29-17-19-16-25(35)34(3)24-7-5-4-6-23(24)26(19)32-28/h4-15,17H,16H2,1-3H3,(H,30,36)(H,29,31,32)
InChIKeyYRGPRCKOOLUJPN-UHFFFAOYSA-N
XLogP4.72
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.56
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-pyridin-3-ylbenzamide
CID 59851367
N-(1-ethynylcyclohexyl)-4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide
CID 59851483
4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonic acid
CID 59851102
N-[(5-methylfuran-2-yl)methyl]-4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide
CID 59852070
2-[4-[4-(butylamino)piperazine-1-carbonyl]anilino]-7-methyl-5H-pyrimido[5,4-d][1]benzazepin-6-one
CID 148585912
N-ethyl-4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(2-pyridin-2-ylethyl)benzamide
CID 59851323
7-methyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-5H-pyrimido[5,4-d][1]benzazepin-6-one
CID 59851682
7-methyl-2-(4-pyrrolidin-1-ylsulfonylanilino)-5H-pyrimido[5,4-d][1]benzazepin-6-one
CID 59852010
N-(1-ethynylcyclohexyl)-4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide
CID 59851510
2-[4-[[(1-ethylpyrrolidin-3-yl)methylamino]-hydroxymethyl]anilino]-7-methyl-5H-pyrimido[5,4-d][1]benzazepin-6-one
CID 143213935
4-[(9-chloro-6-oxo-7-phenyl-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzoic acid
CID 59851175
N-(1H-inden-5-yl)-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide
CID 58146125

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)phenyl]-4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide?
The IUPAC name of N-[4-(dimethylamino)phenyl]-4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide (CID 59851947) is N-[4-(dimethylamino)phenyl]-4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide.
What is the SMILES notation for N-[4-(dimethylamino)phenyl]-4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide?
The canonical SMILES for N-[4-(dimethylamino)phenyl]-4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide is CN(C)c1ccc(NC(=O)c2ccc(Nc3ncc4c(n3)-c3ccccc3N(C)C(=O)C4)cc2)cc1.
What is the InChIKey of N-[4-(dimethylamino)phenyl]-4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide?
The InChIKey is YRGPRCKOOLUJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O2/c1-33(2)22-14-12-20(13-15-22)30-27(36)18-8-10-21(11-9-18)31-28-29-17-19-16-25(35)34(3)24-7-5-4-6-23(24)26(19)32-28/h4-15,17H,16H2,1-3H3,(H,30,36)(H,29,31,32).
What are the key properties of N-[4-(dimethylamino)phenyl]-4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide?
N-[4-(dimethylamino)phenyl]-4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide has a molecular weight of 478.56 g/mol, XLogP of 4.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)phenyl]-4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide is sourced from PubChem (CID 59851947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).