2-(3,4-dimethoxyanilino)-9-(piperazine-1-carbonyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one

C25H26N6O4 — CID 59851215

IUPAC2-(3,4-dimethoxyanilino)-9-(piperazine-1-carbonyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESCOc1ccc(Nc2ncc3c(n2)-c2ccc(C(=O)N4CCNCC4)cc2NC(=O)C3)cc1OC
InChIInChI=1S/C25H26N6O4/c1-34-20-6-4-17(13-21(20)35-2)28-25-27-14-16-12-22(32)29-19-11-15(3-5-18(19)23(16)30-25)24(33)31-9-7-26-8-10-31/h3-6,11,13-14,26H,7-10,12H2,1-2H3,(H,29,32)(H,27,28,30)
InChIKeyMBKLRBYFDHYXIW-UHFFFAOYSA-N
MW474.52 g/mol
LogP2.44
Rot. Bonds5

About 2-(3,4-dimethoxyanilino)-9-(piperazine-1-carbonyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one

2-(3,4-dimethoxyanilino)-9-(piperazine-1-carbonyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (PubChem CID 59851215) has the molecular formula C25H26N6O4 and a molecular weight of 474.52 g/mol. Its IUPAC name is 2-(3,4-dimethoxyanilino)-9-(piperazine-1-carbonyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.

Molecular Properties

Compound Name2-(3,4-dimethoxyanilino)-9-(piperazine-1-carbonyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
PubChem CID59851215
Molecular FormulaC25H26N6O4
Molecular Weight474.52 g/mol
Exact Mass474.20
IUPAC Name2-(3,4-dimethoxyanilino)-9-(piperazine-1-carbonyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESCOc1ccc(Nc2ncc3c(n2)-c2ccc(C(=O)N4CCNCC4)cc2NC(=O)C3)cc1OC
InChIInChI=1S/C25H26N6O4/c1-34-20-6-4-17(13-21(20)35-2)28-25-27-14-16-12-22(32)29-19-11-15(3-5-18(19)23(16)30-25)24(33)31-9-7-26-8-10-31/h3-6,11,13-14,26H,7-10,12H2,1-2H3,(H,29,32)(H,27,28,30)
InChIKeyMBKLRBYFDHYXIW-UHFFFAOYSA-N
XLogP2.44
TPSA117.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-(3,4-dimethoxyanilino)-9-(piperazine-1-carbonyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one with MolForge

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Related Compounds

N-(2-aminoethyl)-2-(3,4-dimethoxyanilino)-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepine-9-carboxamide
CID 59851217
N-(4-aminocyclohexyl)-2-(3,4-dimethoxyanilino)-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepine-9-carboxamide
CID 59851587
9-(3-aminoprop-1-ynyl)-2-(3,4-dimethoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;hydrochloride
CID 66935263
2-(3-methoxy-4-methylanilino)-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59851127
2-(3-fluoro-4-methoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59851961
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-propan-2-ylbenzamide
CID 59851727
9-chloro-2-[4-(2-ethylpyrrolidine-1-carbonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59851278
[2-(3,4-dimethoxyanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109250030
1-[4-[2-(3,4-dimethoxyanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone
CID 109254702
2-[4-(2-ethylpyrrolidine-1-carbonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59851377
4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(4-piperidin-1-ylphenyl)benzamide
CID 59851848

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyanilino)-9-(piperazine-1-carbonyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The IUPAC name of 2-(3,4-dimethoxyanilino)-9-(piperazine-1-carbonyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (CID 59851215) is 2-(3,4-dimethoxyanilino)-9-(piperazine-1-carbonyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.
What is the SMILES notation for 2-(3,4-dimethoxyanilino)-9-(piperazine-1-carbonyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The canonical SMILES for 2-(3,4-dimethoxyanilino)-9-(piperazine-1-carbonyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is COc1ccc(Nc2ncc3c(n2)-c2ccc(C(=O)N4CCNCC4)cc2NC(=O)C3)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyanilino)-9-(piperazine-1-carbonyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The InChIKey is MBKLRBYFDHYXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O4/c1-34-20-6-4-17(13-21(20)35-2)28-25-27-14-16-12-22(32)29-19-11-15(3-5-18(19)23(16)30-25)24(33)31-9-7-26-8-10-31/h3-6,11,13-14,26H,7-10,12H2,1-2H3,(H,29,32)(H,27,28,30).
What are the key properties of 2-(3,4-dimethoxyanilino)-9-(piperazine-1-carbonyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
2-(3,4-dimethoxyanilino)-9-(piperazine-1-carbonyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one has a molecular weight of 474.52 g/mol, XLogP of 2.44, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyanilino)-9-(piperazine-1-carbonyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is sourced from PubChem (CID 59851215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).