7-methyl-2-(4-pyrrolidin-1-ylsulfonylanilino)-5H-pyrimido[5,4-d][1]benzazepin-6-one

C23H23N5O3S — CID 59852010

IUPAC7-methyl-2-(4-pyrrolidin-1-ylsulfonylanilino)-5H-pyrimido[5,4-d][1]benzazepin-6-one
SMILESCN1C(=O)Cc2cnc(Nc3ccc(S(=O)(=O)N4CCCC4)cc3)nc2-c2ccccc21
InChIInChI=1S/C23H23N5O3S/c1-27-20-7-3-2-6-19(20)22-16(14-21(27)29)15-24-23(26-22)25-17-8-10-18(11-9-17)32(30,31)28-12-4-5-13-28/h2-3,6-11,15H,4-5,12-14H2,1H3,(H,24,25,26)
InChIKeyPXVXZJNYPDDYLC-UHFFFAOYSA-N
MW449.54 g/mol
LogP3.19
Rot. Bonds4

About 7-methyl-2-(4-pyrrolidin-1-ylsulfonylanilino)-5H-pyrimido[5,4-d][1]benzazepin-6-one

7-methyl-2-(4-pyrrolidin-1-ylsulfonylanilino)-5H-pyrimido[5,4-d][1]benzazepin-6-one (PubChem CID 59852010) has the molecular formula C23H23N5O3S and a molecular weight of 449.54 g/mol. Its IUPAC name is 7-methyl-2-(4-pyrrolidin-1-ylsulfonylanilino)-5H-pyrimido[5,4-d][1]benzazepin-6-one.

Molecular Properties

Compound Name7-methyl-2-(4-pyrrolidin-1-ylsulfonylanilino)-5H-pyrimido[5,4-d][1]benzazepin-6-one
PubChem CID59852010
Molecular FormulaC23H23N5O3S
Molecular Weight449.54 g/mol
Exact Mass449.15
IUPAC Name7-methyl-2-(4-pyrrolidin-1-ylsulfonylanilino)-5H-pyrimido[5,4-d][1]benzazepin-6-one
SMILESCN1C(=O)Cc2cnc(Nc3ccc(S(=O)(=O)N4CCCC4)cc3)nc2-c2ccccc21
InChIInChI=1S/C23H23N5O3S/c1-27-20-7-3-2-6-19(20)22-16(14-21(27)29)15-24-23(26-22)25-17-8-10-18(11-9-17)32(30,31)28-12-4-5-13-28/h2-3,6-11,15H,4-5,12-14H2,1H3,(H,24,25,26)
InChIKeyPXVXZJNYPDDYLC-UHFFFAOYSA-N
XLogP3.19
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-methyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-5H-pyrimido[5,4-d][1]benzazepin-6-one
CID 59851682
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
N-(1-ethynylcyclohexyl)-4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide
CID 59851483
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

Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-(4-pyrrolidin-1-ylsulfonylanilino)-5H-pyrimido[5,4-d][1]benzazepin-6-one?
The IUPAC name of 7-methyl-2-(4-pyrrolidin-1-ylsulfonylanilino)-5H-pyrimido[5,4-d][1]benzazepin-6-one (CID 59852010) is 7-methyl-2-(4-pyrrolidin-1-ylsulfonylanilino)-5H-pyrimido[5,4-d][1]benzazepin-6-one.
What is the SMILES notation for 7-methyl-2-(4-pyrrolidin-1-ylsulfonylanilino)-5H-pyrimido[5,4-d][1]benzazepin-6-one?
The canonical SMILES for 7-methyl-2-(4-pyrrolidin-1-ylsulfonylanilino)-5H-pyrimido[5,4-d][1]benzazepin-6-one is CN1C(=O)Cc2cnc(Nc3ccc(S(=O)(=O)N4CCCC4)cc3)nc2-c2ccccc21.
What is the InChIKey of 7-methyl-2-(4-pyrrolidin-1-ylsulfonylanilino)-5H-pyrimido[5,4-d][1]benzazepin-6-one?
The InChIKey is PXVXZJNYPDDYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3S/c1-27-20-7-3-2-6-19(20)22-16(14-21(27)29)15-24-23(26-22)25-17-8-10-18(11-9-17)32(30,31)28-12-4-5-13-28/h2-3,6-11,15H,4-5,12-14H2,1H3,(H,24,25,26).
What are the key properties of 7-methyl-2-(4-pyrrolidin-1-ylsulfonylanilino)-5H-pyrimido[5,4-d][1]benzazepin-6-one?
7-methyl-2-(4-pyrrolidin-1-ylsulfonylanilino)-5H-pyrimido[5,4-d][1]benzazepin-6-one has a molecular weight of 449.54 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-(4-pyrrolidin-1-ylsulfonylanilino)-5H-pyrimido[5,4-d][1]benzazepin-6-one is sourced from PubChem (CID 59852010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).