7-methyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-5H-pyrimido[5,4-d][1]benzazepin-6-one

C24H26N6O3S — CID 59851682

IUPAC7-methyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-5H-pyrimido[5,4-d][1]benzazepin-6-one
SMILESCN1CCN(S(=O)(=O)c2ccc(Nc3ncc4c(n3)-c3ccccc3N(C)C(=O)C4)cc2)CC1
InChIInChI=1S/C24H26N6O3S/c1-28-11-13-30(14-12-28)34(32,33)19-9-7-18(8-10-19)26-24-25-16-17-15-22(31)29(2)21-6-4-3-5-20(21)23(17)27-24/h3-10,16H,11-15H2,1-2H3,(H,25,26,27)
InChIKeyFTGMOKOJHZWZBZ-UHFFFAOYSA-N
MW478.58 g/mol
LogP2.34
Rot. Bonds4

About 7-methyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-5H-pyrimido[5,4-d][1]benzazepin-6-one

7-methyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-5H-pyrimido[5,4-d][1]benzazepin-6-one (PubChem CID 59851682) has the molecular formula C24H26N6O3S and a molecular weight of 478.58 g/mol. Its IUPAC name is 7-methyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-5H-pyrimido[5,4-d][1]benzazepin-6-one.

Molecular Properties

Compound Name7-methyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-5H-pyrimido[5,4-d][1]benzazepin-6-one
PubChem CID59851682
Molecular FormulaC24H26N6O3S
Molecular Weight478.58 g/mol
Exact Mass478.18
IUPAC Name7-methyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-5H-pyrimido[5,4-d][1]benzazepin-6-one
SMILESCN1CCN(S(=O)(=O)c2ccc(Nc3ncc4c(n3)-c3ccccc3N(C)C(=O)C4)cc2)CC1
InChIInChI=1S/C24H26N6O3S/c1-28-11-13-30(14-12-28)34(32,33)19-9-7-18(8-10-19)26-24-25-16-17-15-22(31)29(2)21-6-4-3-5-20(21)23(17)27-24/h3-10,16H,11-15H2,1-2H3,(H,25,26,27)
InChIKeyFTGMOKOJHZWZBZ-UHFFFAOYSA-N
XLogP2.34
TPSA98.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.58
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

7-methyl-2-(4-pyrrolidin-1-ylsulfonylanilino)-5H-pyrimido[5,4-d][1]benzazepin-6-one
CID 59852010
7-methyl-2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-5H-pyrimido[5,4-d][1]benzazepin-6-one
CID 59851148
4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonic acid
CID 59851102
N-(1-ethynylcyclohexyl)-4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide
CID 59851510
2-[4-(azetidin-1-ylsulfonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59852245
4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-pyridin-3-ylbenzamide
CID 59851367
N-[4-(dimethylamino)phenyl]-4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide
CID 59851947
2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59852303
2-[4-[4-(butylamino)piperazine-1-carbonyl]anilino]-7-methyl-5H-pyrimido[5,4-d][1]benzazepin-6-one
CID 148585912
2-[4-(1,3-dihydroisoindol-2-ylsulfonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59852180
2-[4-[[(1-ethylpyrrolidin-3-yl)methylamino]-hydroxymethyl]anilino]-7-methyl-5H-pyrimido[5,4-d][1]benzazepin-6-one
CID 143213935
N-(1-ethynylcyclohexyl)-4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide
CID 59851483

Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-5H-pyrimido[5,4-d][1]benzazepin-6-one?
The IUPAC name of 7-methyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-5H-pyrimido[5,4-d][1]benzazepin-6-one (CID 59851682) is 7-methyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-5H-pyrimido[5,4-d][1]benzazepin-6-one.
What is the SMILES notation for 7-methyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-5H-pyrimido[5,4-d][1]benzazepin-6-one?
The canonical SMILES for 7-methyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-5H-pyrimido[5,4-d][1]benzazepin-6-one is CN1CCN(S(=O)(=O)c2ccc(Nc3ncc4c(n3)-c3ccccc3N(C)C(=O)C4)cc2)CC1.
What is the InChIKey of 7-methyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-5H-pyrimido[5,4-d][1]benzazepin-6-one?
The InChIKey is FTGMOKOJHZWZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O3S/c1-28-11-13-30(14-12-28)34(32,33)19-9-7-18(8-10-19)26-24-25-16-17-15-22(31)29(2)21-6-4-3-5-20(21)23(17)27-24/h3-10,16H,11-15H2,1-2H3,(H,25,26,27).
What are the key properties of 7-methyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-5H-pyrimido[5,4-d][1]benzazepin-6-one?
7-methyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-5H-pyrimido[5,4-d][1]benzazepin-6-one has a molecular weight of 478.58 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-5H-pyrimido[5,4-d][1]benzazepin-6-one is sourced from PubChem (CID 59851682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).