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

C27H20ClN5O3 — CID 59851732

IUPAC4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(1,3-dihydro-2-benzofuran-5-yl)benzamide
SMILESO=C1Cc2cnc(Nc3ccc(C(=O)Nc4ccc5c(c4)COC5)cc3)nc2-c2ccc(Cl)cc2N1
InChIInChI=1S/C27H20ClN5O3/c28-19-4-8-22-23(11-19)32-24(34)10-17-12-29-27(33-25(17)22)31-20-5-1-15(2-6-20)26(35)30-21-7-3-16-13-36-14-18(16)9-21/h1-9,11-12H,10,13-14H2,(H,30,35)(H,32,34)(H,29,31,33)
InChIKeyVOSOYGTWFJEGOA-UHFFFAOYSA-N
MW497.94 g/mol
LogP5.32
Rot. Bonds4

About 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

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 (PubChem CID 59851732) has the molecular formula C27H20ClN5O3 and a molecular weight of 497.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(1,3-dihydro-2-benzofuran-5-yl)benzamide
PubChem CID59851732
Molecular FormulaC27H20ClN5O3
Molecular Weight497.94 g/mol
Exact Mass497.13
IUPAC Name4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(1,3-dihydro-2-benzofuran-5-yl)benzamide
SMILESO=C1Cc2cnc(Nc3ccc(C(=O)Nc4ccc5c(c4)COC5)cc3)nc2-c2ccc(Cl)cc2N1
InChIInChI=1S/C27H20ClN5O3/c28-19-4-8-22-23(11-19)32-24(34)10-17-12-29-27(33-25(17)22)31-20-5-1-15(2-6-20)26(35)30-21-7-3-16-13-36-14-18(16)9-21/h1-9,11-12H,10,13-14H2,(H,30,35)(H,32,34)(H,29,31,33)
InChIKeyVOSOYGTWFJEGOA-UHFFFAOYSA-N
XLogP5.32
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.94
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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-propan-2-ylbenzamide
CID 59851727
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
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-(2-piperidin-1-ylethyl)benzamide
CID 59851112
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-(2,2-diethoxyethyl)benzamide
CID 59851703
N-(1H-inden-5-yl)-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide
CID 58146125
9-chloro-2-[4-(trifluoromethoxy)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59851207
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-(1,3-dihydro-2-benzofuran-5-yl)benzamide?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1Cc2cnc(Nc3ccc(C(=O)Nc4ccc5c(c4)COC5)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-(1,3-dihydro-2-benzofuran-5-yl)benzamide?
The InChIKey is VOSOYGTWFJEGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClN5O3/c28-19-4-8-22-23(11-19)32-24(34)10-17-12-29-27(33-25(17)22)31-20-5-1-15(2-6-20)26(35)30-21-7-3-16-13-36-14-18(16)9-21/h1-9,11-12H,10,13-14H2,(H,30,35)(H,32,34)(H,29,31,33).
What are the key properties of 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?
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 has a molecular weight of 497.94 g/mol, XLogP of 5.32, 4 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-(1,3-dihydro-2-benzofuran-5-yl)benzamide is sourced from PubChem (CID 59851732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).