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

C28H24ClN5O2 — CID 59852173

IUPAC4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-[(1S)-1-(4-methylphenyl)ethyl]benzamide
SMILESCc1ccc([C@H](C)NC(=O)c2ccc(Nc3ncc4c(n3)-c3ccc(Cl)cc3NC(=O)C4)cc2)cc1
InChIInChI=1S/C28H24ClN5O2/c1-16-3-5-18(6-4-16)17(2)31-27(36)19-7-10-22(11-8-19)32-28-30-15-20-13-25(35)33-24-14-21(29)9-12-23(24)26(20)34-28/h3-12,14-15,17H,13H2,1-2H3,(H,31,36)(H,33,35)(H,30,32,34)/t17-/m0/s1
InChIKeyWOJWQHLGWVCULL-KRWDZBQOSA-N
MW497.99 g/mol
LogP5.83
Rot. Bonds5

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

4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-[(1S)-1-(4-methylphenyl)ethyl]benzamide (PubChem CID 59852173) has the molecular formula C28H24ClN5O2 and a molecular weight of 497.99 g/mol. Its IUPAC name is 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-[(1S)-1-(4-methylphenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-[(1S)-1-(4-methylphenyl)ethyl]benzamide
PubChem CID59852173
Molecular FormulaC28H24ClN5O2
Molecular Weight497.99 g/mol
Exact Mass497.16
IUPAC Name4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-[(1S)-1-(4-methylphenyl)ethyl]benzamide
SMILESCc1ccc([C@H](C)NC(=O)c2ccc(Nc3ncc4c(n3)-c3ccc(Cl)cc3NC(=O)C4)cc2)cc1
InChIInChI=1S/C28H24ClN5O2/c1-16-3-5-18(6-4-16)17(2)31-27(36)19-7-10-22(11-8-19)32-28-30-15-20-13-25(35)33-24-14-21(29)9-12-23(24)26(20)34-28/h3-12,14-15,17H,13H2,1-2H3,(H,31,36)(H,33,35)(H,30,32,34)/t17-/m0/s1
InChIKeyWOJWQHLGWVCULL-KRWDZBQOSA-N
XLogP5.83
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.99
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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-[(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-diethoxyethyl)benzamide
CID 59851703
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-(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-phenacylbenzamide
CID 59851605
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-[(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-(2-piperidin-1-ylethyl)benzamide
CID 59851112
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
2-(4-methylanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 45379491
9-chloro-2-[4-(trifluoromethoxy)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59851207

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-[(1S)-1-(4-methylphenyl)ethyl]benzamide?
The IUPAC name of 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) is 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-[(1S)-1-(4-methylphenyl)ethyl]benzamide.
What is the SMILES notation for 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-[(1S)-1-(4-methylphenyl)ethyl]benzamide?
The canonical SMILES for 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-[(1S)-1-(4-methylphenyl)ethyl]benzamide is Cc1ccc([C@H](C)NC(=O)c2ccc(Nc3ncc4c(n3)-c3ccc(Cl)cc3NC(=O)C4)cc2)cc1.
What is the InChIKey of 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-[(1S)-1-(4-methylphenyl)ethyl]benzamide?
The InChIKey is WOJWQHLGWVCULL-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H24ClN5O2/c1-16-3-5-18(6-4-16)17(2)31-27(36)19-7-10-22(11-8-19)32-28-30-15-20-13-25(35)33-24-14-21(29)9-12-23(24)26(20)34-28/h3-12,14-15,17H,13H2,1-2H3,(H,31,36)(H,33,35)(H,30,32,34)/t17-/m0/s1.
What are the key properties of 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-[(1S)-1-(4-methylphenyl)ethyl]benzamide?
4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-[(1S)-1-(4-methylphenyl)ethyl]benzamide has a molecular weight of 497.99 g/mol, XLogP of 5.83, 5 rotatable bonds, 3 hydrogen bond donors, and 5 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-[(1S)-1-(4-methylphenyl)ethyl]benzamide is sourced from PubChem (CID 59852173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).