4-[(8-chloro-5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-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;4-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide

C90H91ClF3N23O11S3 — CID 158689397

IUPAC4-[(8-chloro-5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-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;4-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide
SMILESCCN1CCN(Cc2ccc(Nc3ncc4c(n3)N(C)c3ccccc3C(=O)C4)cc2C(F)(F)F)CC1.CN1C(=O)c2cc(Cl)ccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21.CN1c2ccccc2C(=O)Cc2cnc(Nc3ccc(S(=O)(=O)N4CCC(O)CC4)cc3)nc21.Cc1ccc2c(c1)C(=O)N(C)c1cnc(Nc3ccc(S(N)(=O)=O)cc3)nc1N2C
InChIInChI=1S/C27H29F3N6O.C24H25N5O4S.C20H20N6O3S.C19H17ClN6O3S/c1-3-35-10-12-36(13-11-35)17-18-8-9-20(15-22(18)27(28,29)30)32-26-31-16-19-14-24(37)21-6-4-5-7-23(21)34(2)25(19)33-26;1-28-21-5-3-2-4-20(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;1-12-4-9-16-15(10-12)19(27)26(3)17-11-22-20(24-18(17)25(16)2)23-13-5-7-14(8-6-13)30(21,28)29;1-25-15-8-3-11(20)9-14(15)18(27)26(2)16-10-22-19(24-17(16)25)23-12-4-6-13(7-5-12)30(21,28)29/h4-9,15-16H,3,10-14,17H2,1-2H3,(H,31,32,33);2-9,15,18,30H,10-14H2,1H3,(H,25,26,27);4-11H,1-3H3,(H2,21,28,29)(H,22,23,24);3-10H,1-2H3,(H2,21,28,29)(H,22,23,24)
InChIKeyIGDNZKCUMOJSMJ-UHFFFAOYSA-N
MW1859.52 g/mol
LogP13.17
Rot. Bonds15

About 4-[(8-chloro-5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-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;4-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide

4-[(8-chloro-5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-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;4-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide (PubChem CID 158689397) has the molecular formula C90H91ClF3N23O11S3 and a molecular weight of 1859.52 g/mol. Its IUPAC name is 4-[(8-chloro-5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-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;4-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[(8-chloro-5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-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;4-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide
PubChem CID158689397
Molecular FormulaC90H91ClF3N23O11S3
Molecular Weight1859.52 g/mol
Exact Mass1857.61
IUPAC Name4-[(8-chloro-5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-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;4-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide
SMILESCCN1CCN(Cc2ccc(Nc3ncc4c(n3)N(C)c3ccccc3C(=O)C4)cc2C(F)(F)F)CC1.CN1C(=O)c2cc(Cl)ccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21.CN1c2ccccc2C(=O)Cc2cnc(Nc3ccc(S(=O)(=O)N4CCC(O)CC4)cc3)nc21.Cc1ccc2c(c1)C(=O)N(C)c1cnc(Nc3ccc(S(N)(=O)=O)cc3)nc1N2C
InChIInChI=1S/C27H29F3N6O.C24H25N5O4S.C20H20N6O3S.C19H17ClN6O3S/c1-3-35-10-12-36(13-11-35)17-18-8-9-20(15-22(18)27(28,29)30)32-26-31-16-19-14-24(37)21-6-4-5-7-23(21)34(2)25(19)33-26;1-28-21-5-3-2-4-20(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;1-12-4-9-16-15(10-12)19(27)26(3)17-11-22-20(24-18(17)25(16)2)23-13-5-7-14(8-6-13)30(21,28)29;1-25-15-8-3-11(20)9-14(15)18(27)26(2)16-10-22-19(24-17(16)25)23-12-4-6-13(7-5-12)30(21,28)29/h4-9,15-16H,3,10-14,17H2,1-2H3,(H,31,32,33);2-9,15,18,30H,10-14H2,1H3,(H,25,26,27);4-11H,1-3H3,(H2,21,28,29)(H,22,23,24);3-10H,1-2H3,(H2,21,28,29)(H,22,23,24)
InChIKeyIGDNZKCUMOJSMJ-UHFFFAOYSA-N
XLogP13.17
TPSA423.37 Ų
H-Bond Donors7
H-Bond Acceptors29
Rotatable Bonds15
Heavy Atoms131
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001859.52
LogP ≤ 513.17
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1029

Analyze 4-[(8-chloro-5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-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;4-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide with MolForge

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Related Compounds

5,11-Dimethyl-2-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[4-(4-hydroxypiperidin-1-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 159376198
2-[4-(Amino-methylidene-oxo-lambda6-sulfanyl)-2-methylanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperidin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 162264090
5,11-Dimethyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;3-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 157236276
2-[3-[(4-Hydroxypiperidin-1-yl)-methylidene-oxo-lambda6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,8,11-trimethyl-2-[3-[methylidene-(4-methylpiperazin-1-yl)-oxo-lambda6-sulfanyl]anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,8,11-trimethyl-2-[3-[methylidene-oxo-(4-propanoylpiperazin-1-yl)-lambda6-sulfanyl]anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 158218179
4-[(9-Fluoro-5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;5,8,11-trimethyl-2-(4-methylsulfonylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,10,11-trimethyl-2-(4-methylsulfonylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one;4-[(5,9,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;4-[(5,10,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide
CID 160006548
8-Chloro-5,11-dimethyl-2-(4-methylsulfonylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one;9-fluoro-5,11-dimethyl-2-(4-methylsulfonylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one;10-fluoro-5,11-dimethyl-2-(4-methylsulfonylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one;4-[(10-fluoro-5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide
CID 160695961

Frequently Asked Questions

What is the IUPAC name of 4-[(8-chloro-5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-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;4-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide?
The IUPAC name of 4-[(8-chloro-5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-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;4-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide (CID 158689397) is 4-[(8-chloro-5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-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;4-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide.
What is the SMILES notation for 4-[(8-chloro-5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-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;4-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide?
The canonical SMILES for 4-[(8-chloro-5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-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;4-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide is CCN1CCN(Cc2ccc(Nc3ncc4c(n3)N(C)c3ccccc3C(=O)C4)cc2C(F)(F)F)CC1.CN1C(=O)c2cc(Cl)ccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21.CN1c2ccccc2C(=O)Cc2cnc(Nc3ccc(S(=O)(=O)N4CCC(O)CC4)cc3)nc21.Cc1ccc2c(c1)C(=O)N(C)c1cnc(Nc3ccc(S(N)(=O)=O)cc3)nc1N2C.
What is the InChIKey of 4-[(8-chloro-5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-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;4-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide?
The InChIKey is IGDNZKCUMOJSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N6O.C24H25N5O4S.C20H20N6O3S.C19H17ClN6O3S/c1-3-35-10-12-36(13-11-35)17-18-8-9-20(15-22(18)27(28,29)30)32-26-31-16-19-14-24(37)21-6-4-5-7-23(21)34(2)25(19)33-26;1-28-21-5-3-2-4-20(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;1-12-4-9-16-15(10-12)19(27)26(3)17-11-22-20(24-18(17)25(16)2)23-13-5-7-14(8-6-13)30(21,28)29;1-25-15-8-3-11(20)9-14(15)18(27)26(2)16-10-22-19(24-17(16)25)23-12-4-6-13(7-5-12)30(21,28)29/h4-9,15-16H,3,10-14,17H2,1-2H3,(H,31,32,33);2-9,15,18,30H,10-14H2,1H3,(H,25,26,27);4-11H,1-3H3,(H2,21,28,29)(H,22,23,24);3-10H,1-2H3,(H2,21,28,29)(H,22,23,24).
What are the key properties of 4-[(8-chloro-5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-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;4-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide?
4-[(8-chloro-5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-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;4-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide has a molecular weight of 1859.52 g/mol, XLogP of 13.17, 15 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8-chloro-5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-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;4-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide is sourced from PubChem (CID 158689397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).