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

C79H71ClF3N21O12S4 — CID 160695961

IUPAC8-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
SMILESCN1C(=O)c2cc(Cl)ccc2N(C)c2nc(Nc3ccc(S(C)(=O)=O)cc3)ncc21.CN1C(=O)c2ccc(F)cc2N(C)c2nc(Nc3ccc(S(C)(=O)=O)cc3)ncc21.CN1C(=O)c2cccc(F)c2N(C)c2nc(Nc3ccc(S(C)(=O)=O)cc3)ncc21.CN1C(=O)c2cccc(F)c2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIInChI=1S/C20H18ClN5O3S.2C20H18FN5O3S.C19H17FN6O3S/c1-25-16-9-4-12(21)10-15(16)19(27)26(2)17-11-22-20(24-18(17)25)23-13-5-7-14(8-6-13)30(3,28)29;1-25-16-10-12(21)4-9-15(16)19(27)26(2)17-11-22-20(24-18(17)25)23-13-5-7-14(8-6-13)30(3,28)29;1-25-16-11-22-20(23-12-7-9-13(10-8-12)30(3,28)29)24-18(16)26(2)17-14(19(25)27)5-4-6-15(17)21;1-25-15-10-22-19(23-11-6-8-12(9-7-11)30(21,28)29)24-17(15)26(2)16-13(18(25)27)4-3-5-14(16)20/h3*4-11H,1-3H3,(H,22,23,24);3-10H,1-2H3,(H2,21,28,29)(H,22,23,24)
InChIKeyRPZRDNGFSQOBRJ-UHFFFAOYSA-N
MW1727.29 g/mol
LogP12.24
Rot. Bonds12

About 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

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 (PubChem CID 160695961) has the molecular formula C79H71ClF3N21O12S4 and a molecular weight of 1727.29 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-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
PubChem CID160695961
Molecular FormulaC79H71ClF3N21O12S4
Molecular Weight1727.29 g/mol
Exact Mass1725.41
IUPAC Name8-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
SMILESCN1C(=O)c2cc(Cl)ccc2N(C)c2nc(Nc3ccc(S(C)(=O)=O)cc3)ncc21.CN1C(=O)c2ccc(F)cc2N(C)c2nc(Nc3ccc(S(C)(=O)=O)cc3)ncc21.CN1C(=O)c2cccc(F)c2N(C)c2nc(Nc3ccc(S(C)(=O)=O)cc3)ncc21.CN1C(=O)c2cccc(F)c2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIInChI=1S/C20H18ClN5O3S.2C20H18FN5O3S.C19H17FN6O3S/c1-25-16-9-4-12(21)10-15(16)19(27)26(2)17-11-22-20(24-18(17)25)23-13-5-7-14(8-6-13)30(3,28)29;1-25-16-10-12(21)4-9-15(16)19(27)26(2)17-11-22-20(24-18(17)25)23-13-5-7-14(8-6-13)30(3,28)29;1-25-16-11-22-20(23-12-7-9-13(10-8-12)30(3,28)29)24-18(16)26(2)17-14(19(25)27)5-4-6-15(17)21;1-25-15-10-22-19(23-11-6-8-12(9-7-11)30(21,28)29)24-17(15)26(2)16-13(18(25)27)4-3-5-14(16)20/h3*4-11H,1-3H3,(H,22,23,24);3-10H,1-2H3,(H2,21,28,29)(H,22,23,24)
InChIKeyRPZRDNGFSQOBRJ-UHFFFAOYSA-N
XLogP12.24
TPSA408.02 Ų
H-Bond Donors5
H-Bond Acceptors28
Rotatable Bonds12
Heavy Atoms120
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001727.29
LogP ≤ 512.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1028

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1C(=O)c2cc(Cl)ccc2N(C)c2nc(Nc3ccc(S(C)(=O)=O)cc3)ncc21.CN1C(=O)c2ccc(F)cc2N(C)c2nc(Nc3ccc(S(C)(=O)=O)cc3)ncc21.CN1C(=O)c2cccc(F)c2N(C)c2nc(Nc3ccc(S(C)(=O)=O)cc3)ncc21.CN1C(=O)c2cccc(F)c2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21.
What is the InChIKey of 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?
The InChIKey is RPZRDNGFSQOBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O3S.2C20H18FN5O3S.C19H17FN6O3S/c1-25-16-9-4-12(21)10-15(16)19(27)26(2)17-11-22-20(24-18(17)25)23-13-5-7-14(8-6-13)30(3,28)29;1-25-16-10-12(21)4-9-15(16)19(27)26(2)17-11-22-20(24-18(17)25)23-13-5-7-14(8-6-13)30(3,28)29;1-25-16-11-22-20(23-12-7-9-13(10-8-12)30(3,28)29)24-18(16)26(2)17-14(19(25)27)5-4-6-15(17)21;1-25-15-10-22-19(23-11-6-8-12(9-7-11)30(21,28)29)24-17(15)26(2)16-13(18(25)27)4-3-5-14(16)20/h3*4-11H,1-3H3,(H,22,23,24);3-10H,1-2H3,(H2,21,28,29)(H,22,23,24).
What are the key properties of 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?
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 has a molecular weight of 1727.29 g/mol, XLogP of 12.24, 12 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160695961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).