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

C30H27ClN6O2 — CID 59851848

IUPAC4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(4-piperidin-1-ylphenyl)benzamide
SMILESO=C1Cc2cnc(Nc3ccc(C(=O)Nc4ccc(N5CCCCC5)cc4)cc3)nc2-c2ccc(Cl)cc2N1
InChIInChI=1S/C30H27ClN6O2/c31-21-6-13-25-26(17-21)35-27(38)16-20-18-32-30(36-28(20)25)34-23-7-4-19(5-8-23)29(39)33-22-9-11-24(12-10-22)37-14-2-1-3-15-37/h4-13,17-18H,1-3,14-16H2,(H,33,39)(H,35,38)(H,32,34,36)
InChIKeyWPMNIKQJIMEBSL-UHFFFAOYSA-N
MW539.04 g/mol
LogP6.28
Rot. Bonds5

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

4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(4-piperidin-1-ylphenyl)benzamide (PubChem CID 59851848) has the molecular formula C30H27ClN6O2 and a molecular weight of 539.04 g/mol. Its IUPAC name is 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(4-piperidin-1-ylphenyl)benzamide.

Molecular Properties

Compound Name4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(4-piperidin-1-ylphenyl)benzamide
PubChem CID59851848
Molecular FormulaC30H27ClN6O2
Molecular Weight539.04 g/mol
Exact Mass538.19
IUPAC Name4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(4-piperidin-1-ylphenyl)benzamide
SMILESO=C1Cc2cnc(Nc3ccc(C(=O)Nc4ccc(N5CCCCC5)cc4)cc3)nc2-c2ccc(Cl)cc2N1
InChIInChI=1S/C30H27ClN6O2/c31-21-6-13-25-26(17-21)35-27(38)16-20-18-32-30(36-28(20)25)34-23-7-4-19(5-8-23)29(39)33-22-9-11-24(12-10-22)37-14-2-1-3-15-37/h4-13,17-18H,1-3,14-16H2,(H,33,39)(H,35,38)(H,32,34,36)
InChIKeyWPMNIKQJIMEBSL-UHFFFAOYSA-N
XLogP6.28
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.04
LogP ≤ 56.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(4-piperidin-1-ylphenyl)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-(2-piperidin-1-ylethyl)benzamide
CID 59851112
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-(1,3-dihydro-2-benzofuran-5-yl)benzamide
CID 59851732
N-benzyl-4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide
CID 59851790
4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide
CID 59851176
9-chloro-2-[[5-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 68520221
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
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-(3-piperidin-1-ylpropyl)benzenesulfonamide
CID 58146073
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-(2-chlorophenyl)-2-(dimethylamino)ethyl]benzamide
CID 59851130

Frequently Asked Questions

What is the IUPAC name of 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(4-piperidin-1-ylphenyl)benzamide?
The IUPAC name of 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(4-piperidin-1-ylphenyl)benzamide (CID 59851848) is 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(4-piperidin-1-ylphenyl)benzamide.
What is the SMILES notation for 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(4-piperidin-1-ylphenyl)benzamide?
The canonical SMILES for 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(4-piperidin-1-ylphenyl)benzamide is O=C1Cc2cnc(Nc3ccc(C(=O)Nc4ccc(N5CCCCC5)cc4)cc3)nc2-c2ccc(Cl)cc2N1.
What is the InChIKey of 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(4-piperidin-1-ylphenyl)benzamide?
The InChIKey is WPMNIKQJIMEBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClN6O2/c31-21-6-13-25-26(17-21)35-27(38)16-20-18-32-30(36-28(20)25)34-23-7-4-19(5-8-23)29(39)33-22-9-11-24(12-10-22)37-14-2-1-3-15-37/h4-13,17-18H,1-3,14-16H2,(H,33,39)(H,35,38)(H,32,34,36).
What are the key properties of 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(4-piperidin-1-ylphenyl)benzamide?
4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(4-piperidin-1-ylphenyl)benzamide has a molecular weight of 539.04 g/mol, XLogP of 6.28, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(4-piperidin-1-ylphenyl)benzamide is sourced from PubChem (CID 59851848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).