N-methyl-N-(1-methylpyrrolidin-3-yl)-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide

C24H26N6O3S — CID 59851214

IUPACN-methyl-N-(1-methylpyrrolidin-3-yl)-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide
SMILESCN1CCC(N(C)S(=O)(=O)c2ccc(Nc3ncc4c(n3)-c3ccccc3NC(=O)C4)cc2)C1
InChIInChI=1S/C24H26N6O3S/c1-29-12-11-18(15-29)30(2)34(32,33)19-9-7-17(8-10-19)26-24-25-14-16-13-22(31)27-21-6-4-3-5-20(21)23(16)28-24/h3-10,14,18H,11-13,15H2,1-2H3,(H,27,31)(H,25,26,28)
InChIKeyUGEALSQAIVOFLL-UHFFFAOYSA-N
MW478.58 g/mol
LogP2.71
Rot. Bonds5

About N-methyl-N-(1-methylpyrrolidin-3-yl)-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide

N-methyl-N-(1-methylpyrrolidin-3-yl)-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide (PubChem CID 59851214) has the molecular formula C24H26N6O3S and a molecular weight of 478.58 g/mol. Its IUPAC name is N-methyl-N-(1-methylpyrrolidin-3-yl)-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-N-(1-methylpyrrolidin-3-yl)-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide
PubChem CID59851214
Molecular FormulaC24H26N6O3S
Molecular Weight478.58 g/mol
Exact Mass478.18
IUPAC NameN-methyl-N-(1-methylpyrrolidin-3-yl)-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide
SMILESCN1CCC(N(C)S(=O)(=O)c2ccc(Nc3ncc4c(n3)-c3ccccc3NC(=O)C4)cc2)C1
InChIInChI=1S/C24H26N6O3S/c1-29-12-11-18(15-29)30(2)34(32,33)19-9-7-17(8-10-19)26-24-25-14-16-13-22(31)27-21-6-4-3-5-20(21)23(16)28-24/h3-10,14,18H,11-13,15H2,1-2H3,(H,27,31)(H,25,26,28)
InChIKeyUGEALSQAIVOFLL-UHFFFAOYSA-N
XLogP2.71
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.58
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N,N-diethyl-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide
CID 59851084
2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59852303
2-[4-(1,3-dihydroisoindol-2-ylsulfonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59852180
2-[4-(azetidin-1-ylsulfonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59852245
2-(4-methylanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 45379491
4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-phenylbenzenesulfonamide
CID 59851837
(2S)-1-[4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]phenyl]sulfonylpyrrolidine-2-carboxamide
CID 59851988
N-(2-methoxyethyl)-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide
CID 59852007
N,N,4-trimethyl-3-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide
CID 59852366
2-[4-(2-ethylpyrrolidine-1-carbonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59851377
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59852249
2-[4-(3-pyridin-3-ylpyrrolidine-1-carbonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59851381

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(1-methylpyrrolidin-3-yl)-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide?
The IUPAC name of N-methyl-N-(1-methylpyrrolidin-3-yl)-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide (CID 59851214) is N-methyl-N-(1-methylpyrrolidin-3-yl)-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide.
What is the SMILES notation for N-methyl-N-(1-methylpyrrolidin-3-yl)-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide?
The canonical SMILES for N-methyl-N-(1-methylpyrrolidin-3-yl)-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide is CN1CCC(N(C)S(=O)(=O)c2ccc(Nc3ncc4c(n3)-c3ccccc3NC(=O)C4)cc2)C1.
What is the InChIKey of N-methyl-N-(1-methylpyrrolidin-3-yl)-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide?
The InChIKey is UGEALSQAIVOFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O3S/c1-29-12-11-18(15-29)30(2)34(32,33)19-9-7-17(8-10-19)26-24-25-14-16-13-22(31)27-21-6-4-3-5-20(21)23(16)28-24/h3-10,14,18H,11-13,15H2,1-2H3,(H,27,31)(H,25,26,28).
What are the key properties of N-methyl-N-(1-methylpyrrolidin-3-yl)-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide?
N-methyl-N-(1-methylpyrrolidin-3-yl)-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide has a molecular weight of 478.58 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(1-methylpyrrolidin-3-yl)-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide is sourced from PubChem (CID 59851214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).