2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-11-methyl-5H-pyrimido[4,5-b][1]benzazepin-6-one

C24H25N5O4S — CID 158689398

IUPAC2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-11-methyl-5H-pyrimido[4,5-b][1]benzazepin-6-one
SMILESCN1c2ccccc2C(=O)Cc2cnc(Nc3ccc(S(=O)(=O)N4CCC(O)CC4)cc3)nc21
InChIInChI=1S/C24H25N5O4S/c1-28-21-5-3-2-4-20(21)22(31)14-16-15-25-24(27-23(16)28)26-17-6-8-19(9-7-17)34(32,33)29-12-10-18(30)11-13-29/h2-9,15,18,30H,10-14H2,1H3,(H,25,26,27)
InChIKeyYQERDTHVPNETAD-UHFFFAOYSA-N
MW479.56 g/mol
LogP2.87
Rot. Bonds4

About 2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-11-methyl-5H-pyrimido[4,5-b][1]benzazepin-6-one

2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-11-methyl-5H-pyrimido[4,5-b][1]benzazepin-6-one (PubChem CID 158689398) has the molecular formula C24H25N5O4S and a molecular weight of 479.56 g/mol. Its IUPAC name is 2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-11-methyl-5H-pyrimido[4,5-b][1]benzazepin-6-one.

Molecular Properties

Compound Name2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-11-methyl-5H-pyrimido[4,5-b][1]benzazepin-6-one
PubChem CID158689398
Molecular FormulaC24H25N5O4S
Molecular Weight479.56 g/mol
Exact Mass479.16
IUPAC Name2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-11-methyl-5H-pyrimido[4,5-b][1]benzazepin-6-one
SMILESCN1c2ccccc2C(=O)Cc2cnc(Nc3ccc(S(=O)(=O)N4CCC(O)CC4)cc3)nc21
InChIInChI=1S/C24H25N5O4S/c1-28-21-5-3-2-4-20(21)22(31)14-16-15-25-24(27-23(16)28)26-17-6-8-19(9-7-17)34(32,33)29-12-10-18(30)11-13-29/h2-9,15,18,30H,10-14H2,1H3,(H,25,26,27)
InChIKeyYQERDTHVPNETAD-UHFFFAOYSA-N
XLogP2.87
TPSA115.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one, 6
CID 53319075
2-((4-(4-Hydroxypiperidin-1-Yl)phenyl)amino)-5,11-Dimethyl-5h-Benzo[e]pyrimido [5,4-B][1,4]diazepin-6(11h)-One
CID 54592204
2-[4-(4-hydroxypiperidin-1-yl)anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 57340666
PI3Kdelta/gamma-IN-1
CID 132005225
Benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one, 4
CID 57340653
Benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one, 5
CID 57340654
4-[(5,11-Dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methylbenzenesulfonamide
CID 68034365
4-[(5,8,11-Trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide
CID 90431726
3-[(5,11-Dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide
CID 118684133
N-[1-[4-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonylpiperidin-4-yl]prop-2-enamide
CID 132005217
N-[4-[[4-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonylamino]phenyl]prop-2-enamide
CID 132005219
2-[4-(4-Hydroxypiperidin-1-yl)sulfonylanilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 132005224

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-11-methyl-5H-pyrimido[4,5-b][1]benzazepin-6-one?
The IUPAC name of 2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-11-methyl-5H-pyrimido[4,5-b][1]benzazepin-6-one (CID 158689398) is 2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-11-methyl-5H-pyrimido[4,5-b][1]benzazepin-6-one.
What is the SMILES notation for 2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-11-methyl-5H-pyrimido[4,5-b][1]benzazepin-6-one?
The canonical SMILES for 2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-11-methyl-5H-pyrimido[4,5-b][1]benzazepin-6-one is CN1c2ccccc2C(=O)Cc2cnc(Nc3ccc(S(=O)(=O)N4CCC(O)CC4)cc3)nc21.
What is the InChIKey of 2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-11-methyl-5H-pyrimido[4,5-b][1]benzazepin-6-one?
The InChIKey is YQERDTHVPNETAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O4S/c1-28-21-5-3-2-4-20(21)22(31)14-16-15-25-24(27-23(16)28)26-17-6-8-19(9-7-17)34(32,33)29-12-10-18(30)11-13-29/h2-9,15,18,30H,10-14H2,1H3,(H,25,26,27).
What are the key properties of 2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-11-methyl-5H-pyrimido[4,5-b][1]benzazepin-6-one?
2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-11-methyl-5H-pyrimido[4,5-b][1]benzazepin-6-one has a molecular weight of 479.56 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-11-methyl-5H-pyrimido[4,5-b][1]benzazepin-6-one is sourced from PubChem (CID 158689398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).