N-benzyl-4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide

C26H20ClN5O2 — CID 59851790

IUPACN-benzyl-4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide
SMILESO=C1Cc2cnc(Nc3ccc(C(=O)NCc4ccccc4)cc3)nc2-c2ccc(Cl)cc2N1
InChIInChI=1S/C26H20ClN5O2/c27-19-8-11-21-22(13-19)31-23(33)12-18-15-29-26(32-24(18)21)30-20-9-6-17(7-10-20)25(34)28-14-16-4-2-1-3-5-16/h1-11,13,15H,12,14H2,(H,28,34)(H,31,33)(H,29,30,32)
InChIKeyNJLFPNBSMMLJBM-UHFFFAOYSA-N
MW469.93 g/mol
LogP4.97
Rot. Bonds5

About N-benzyl-4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide

N-benzyl-4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide (PubChem CID 59851790) has the molecular formula C26H20ClN5O2 and a molecular weight of 469.93 g/mol. Its IUPAC name is N-benzyl-4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide.

Molecular Properties

Compound NameN-benzyl-4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide
PubChem CID59851790
Molecular FormulaC26H20ClN5O2
Molecular Weight469.93 g/mol
Exact Mass469.13
IUPAC NameN-benzyl-4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide
SMILESO=C1Cc2cnc(Nc3ccc(C(=O)NCc4ccccc4)cc3)nc2-c2ccc(Cl)cc2N1
InChIInChI=1S/C26H20ClN5O2/c27-19-8-11-21-22(13-19)31-23(33)12-18-15-29-26(32-24(18)21)30-20-9-6-17(7-10-20)25(34)28-14-16-4-2-1-3-5-16/h1-11,13,15H,12,14H2,(H,28,34)(H,31,33)(H,29,30,32)
InChIKeyNJLFPNBSMMLJBM-UHFFFAOYSA-N
XLogP4.97
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.93
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-benzyl-4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-phenacylbenzamide
CID 59851605
4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-[(5-methyl-1H-imidazol-2-yl)methyl]benzamide
CID 59851029
4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]benzamide
CID 59851130
4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-propan-2-ylbenzamide
CID 59851727
4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(2-piperidin-1-ylethyl)benzamide
CID 59851112
4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(2,2-diethoxyethyl)benzamide
CID 59851703
4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(2-phenylethyl)benzenesulfonamide
CID 59851723
4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(1,3-dihydro-2-benzofuran-5-yl)benzamide
CID 59851732
4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(4-piperidin-1-ylphenyl)benzamide
CID 59851848
4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(thiophen-2-ylmethyl)benzamide
CID 59851987
9-chloro-2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59851591
4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-[(1S)-1-(4-methylphenyl)ethyl]benzamide
CID 59852173

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide?
The IUPAC name of N-benzyl-4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide (CID 59851790) is N-benzyl-4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide.
What is the SMILES notation for N-benzyl-4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide?
The canonical SMILES for N-benzyl-4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide is O=C1Cc2cnc(Nc3ccc(C(=O)NCc4ccccc4)cc3)nc2-c2ccc(Cl)cc2N1.
What is the InChIKey of N-benzyl-4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide?
The InChIKey is NJLFPNBSMMLJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN5O2/c27-19-8-11-21-22(13-19)31-23(33)12-18-15-29-26(32-24(18)21)30-20-9-6-17(7-10-20)25(34)28-14-16-4-2-1-3-5-16/h1-11,13,15H,12,14H2,(H,28,34)(H,31,33)(H,29,30,32).
What are the key properties of N-benzyl-4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide?
N-benzyl-4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide has a molecular weight of 469.93 g/mol, XLogP of 4.97, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide is sourced from PubChem (CID 59851790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).