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

C23H24N6O4S — CID 90431812

IUPAC2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCN1c2ccccc2C(=O)Nc2cnc(Nc3ccc(S(=O)(=O)N4CCC(O)CC4)cc3)nc21
InChIInChI=1S/C23H24N6O4S/c1-28-20-5-3-2-4-18(20)22(31)26-19-14-24-23(27-21(19)28)25-15-6-8-17(9-7-15)34(32,33)29-12-10-16(30)11-13-29/h2-9,14,16,30H,10-13H2,1H3,(H,26,31)(H,24,25,27)
InChIKeyLHLHABAFGLSVIF-UHFFFAOYSA-N
MW480.55 g/mol
LogP2.70
Rot. Bonds4

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

2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one (PubChem CID 90431812) has the molecular formula C23H24N6O4S and a molecular weight of 480.55 g/mol. Its IUPAC name is 2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
PubChem CID90431812
Molecular FormulaC23H24N6O4S
Molecular Weight480.55 g/mol
Exact Mass480.16
IUPAC Name2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCN1c2ccccc2C(=O)Nc2cnc(Nc3ccc(S(=O)(=O)N4CCC(O)CC4)cc3)nc21
InChIInChI=1S/C23H24N6O4S/c1-28-20-5-3-2-4-18(20)22(31)26-19-14-24-23(27-21(19)28)25-15-6-8-17(9-7-15)34(32,33)29-12-10-16(30)11-13-29/h2-9,14,16,30H,10-13H2,1H3,(H,26,31)(H,24,25,27)
InChIKeyLHLHABAFGLSVIF-UHFFFAOYSA-N
XLogP2.70
TPSA127.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.55
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
Benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one, 19
CID 57340667
PI3Kdelta/gamma-IN-1
CID 132005225
5,11-dimethyl-2-((4-(4-methylpiperazin-1-yl)phenyl)amino)-5H-benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one
CID 49766521
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
Benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one, 7
CID 57340655
Benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one, 8
CID 57340656
4-[(5,11-Dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methylbenzenesulfonamide
CID 68034365
2-[4-(4-Hydroxypiperidin-1-yl)-2-methylanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 68034372

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one?
The IUPAC name of 2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one (CID 90431812) is 2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one is CN1c2ccccc2C(=O)Nc2cnc(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][1,4]benzodiazepin-6-one?
The InChIKey is LHLHABAFGLSVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O4S/c1-28-20-5-3-2-4-18(20)22(31)26-19-14-24-23(27-21(19)28)25-15-6-8-17(9-7-15)34(32,33)29-12-10-16(30)11-13-29/h2-9,14,16,30H,10-13H2,1H3,(H,26,31)(H,24,25,27).
What are the key properties of 2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one?
2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one has a molecular weight of 480.55 g/mol, XLogP of 2.70, 4 rotatable bonds, 3 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][1,4]benzodiazepin-6-one is sourced from PubChem (CID 90431812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).