2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one

C24H25N5O3S — CID 59852303

IUPAC2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESCC1CCN(S(=O)(=O)c2ccc(Nc3ncc4c(n3)-c3ccccc3NC(=O)C4)cc2)CC1
InChIInChI=1S/C24H25N5O3S/c1-16-10-12-29(13-11-16)33(31,32)19-8-6-18(7-9-19)26-24-25-15-17-14-22(30)27-21-5-3-2-4-20(21)23(17)28-24/h2-9,15-16H,10-14H2,1H3,(H,27,30)(H,25,26,28)
InChIKeyXGZWQNPWFWRGOT-UHFFFAOYSA-N
MW463.56 g/mol
LogP3.80
Rot. Bonds4

About 2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one

2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (PubChem CID 59852303) has the molecular formula C24H25N5O3S and a molecular weight of 463.56 g/mol. Its IUPAC name is 2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.

Molecular Properties

Compound Name2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
PubChem CID59852303
Molecular FormulaC24H25N5O3S
Molecular Weight463.56 g/mol
Exact Mass463.17
IUPAC Name2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESCC1CCN(S(=O)(=O)c2ccc(Nc3ncc4c(n3)-c3ccccc3NC(=O)C4)cc2)CC1
InChIInChI=1S/C24H25N5O3S/c1-16-10-12-29(13-11-16)33(31,32)19-8-6-18(7-9-19)26-24-25-15-17-14-22(30)27-21-5-3-2-4-20(21)23(17)28-24/h2-9,15-16H,10-14H2,1H3,(H,27,30)(H,25,26,28)
InChIKeyXGZWQNPWFWRGOT-UHFFFAOYSA-N
XLogP3.80
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(azetidin-1-ylsulfonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59852245
2-[4-(1,3-dihydroisoindol-2-ylsulfonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59852180
7-methyl-2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-5H-pyrimido[5,4-d][1]benzazepin-6-one
CID 59851148
(2S)-1-[4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]phenyl]sulfonylpyrrolidine-2-carboxamide
CID 59851988
N-methyl-N-(1-methylpyrrolidin-3-yl)-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide
CID 59851214
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
N,N-diethyl-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide
CID 59851084
N-(2-methoxyethyl)-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide
CID 59852007
2-[4-(2-ethylpyrrolidine-1-carbonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59851377
7-methyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-5H-pyrimido[5,4-d][1]benzazepin-6-one
CID 59851682
7-methyl-2-(4-pyrrolidin-1-ylsulfonylanilino)-5H-pyrimido[5,4-d][1]benzazepin-6-one
CID 59852010

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The IUPAC name of 2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (CID 59852303) is 2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.
What is the SMILES notation for 2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The canonical SMILES for 2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is CC1CCN(S(=O)(=O)c2ccc(Nc3ncc4c(n3)-c3ccccc3NC(=O)C4)cc2)CC1.
What is the InChIKey of 2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The InChIKey is XGZWQNPWFWRGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3S/c1-16-10-12-29(13-11-16)33(31,32)19-8-6-18(7-9-19)26-24-25-15-17-14-22(30)27-21-5-3-2-4-20(21)23(17)28-24/h2-9,15-16H,10-14H2,1H3,(H,27,30)(H,25,26,28).
What are the key properties of 2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one has a molecular weight of 463.56 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is sourced from PubChem (CID 59852303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).