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

C29H26Cl2N6O2 — CID 59851130

IUPAC4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]benzamide
SMILESCN(C)C(CNC(=O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=O)C3)cc1)c1ccccc1Cl
InChIInChI=1S/C29H26Cl2N6O2/c1-37(2)25(21-5-3-4-6-23(21)31)16-32-28(39)17-7-10-20(11-8-17)34-29-33-15-18-13-26(38)35-24-14-19(30)9-12-22(24)27(18)36-29/h3-12,14-15,25H,13,16H2,1-2H3,(H,32,39)(H,35,38)(H,33,34,36)
InChIKeyOQXSKUORLPDGCA-UHFFFAOYSA-N
MW561.47 g/mol
LogP5.72
Rot. Bonds7

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

4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]benzamide (PubChem CID 59851130) has the molecular formula C29H26Cl2N6O2 and a molecular weight of 561.47 g/mol. Its IUPAC name is 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]benzamide.

Molecular Properties

Compound Name4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]benzamide
PubChem CID59851130
Molecular FormulaC29H26Cl2N6O2
Molecular Weight561.47 g/mol
Exact Mass560.15
IUPAC Name4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]benzamide
SMILESCN(C)C(CNC(=O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=O)C3)cc1)c1ccccc1Cl
InChIInChI=1S/C29H26Cl2N6O2/c1-37(2)25(21-5-3-4-6-23(21)31)16-32-28(39)17-7-10-20(11-8-17)34-29-33-15-18-13-26(38)35-24-14-19(30)9-12-22(24)27(18)36-29/h3-12,14-15,25H,13,16H2,1-2H3,(H,32,39)(H,35,38)(H,33,34,36)
InChIKeyOQXSKUORLPDGCA-UHFFFAOYSA-N
XLogP5.72
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.47
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 44139710
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Bisanilinopyrimidine, 9b
CID 70702149
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CID 132213544
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CID 5328722
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CID 5328734
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4-Chloro-N-[4-methyl-3-(4-pyridin-3-yl-pyrimidin-2-ylamino)-phenyl]-benzamide
CID 9953676
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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-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]benzamide?
The IUPAC name of 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) is 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-[2-(2-chlorophenyl)-2-(dimethylamino)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-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]benzamide?
The canonical SMILES for 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]benzamide is CN(C)C(CNC(=O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=O)C3)cc1)c1ccccc1Cl.
What is the InChIKey of 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]benzamide?
The InChIKey is OQXSKUORLPDGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26Cl2N6O2/c1-37(2)25(21-5-3-4-6-23(21)31)16-32-28(39)17-7-10-20(11-8-17)34-29-33-15-18-13-26(38)35-24-14-19(30)9-12-22(24)27(18)36-29/h3-12,14-15,25H,13,16H2,1-2H3,(H,32,39)(H,35,38)(H,33,34,36).
What are the key properties of 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]benzamide?
4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]benzamide has a molecular weight of 561.47 g/mol, XLogP of 5.72, 7 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-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]benzamide is sourced from PubChem (CID 59851130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).