2-[4-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;N-(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)-4-methylbenzenesulfonamide;2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-11-(oxan-4-yl)pyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-(oxan-4-yl)-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;2,5,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one

C136H150N36O13S2 — CID 159728998

About 2-[4-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;N-(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)-4-methylbenzenesulfonamide;2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-11-(oxan-4-yl)pyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-(oxan-4-yl)-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;2,5,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one

2-[4-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;N-(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)-4-methylbenzenesulfonamide;2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-11-(oxan-4-yl)pyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-(oxan-4-yl)-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;2,5,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one (PubChem CID 159728998) has the molecular formula C136H150N36O13S2 and a molecular weight of 2561.07 g/mol. Its IUPAC name is 2-[4-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;N-(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)-4-methylbenzenesulfonamide;2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-11-(oxan-4-yl)pyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-(oxan-4-yl)-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;2,5,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one.

Molecular Properties

• Compound Name: 2-[4-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;N-(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)-4-methylbenzenesulfonamide;2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-11-(oxan-4-yl)pyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-(oxan-4-yl)-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;2,5,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
• PubChem CID: 159728998
• Molecular Formula: C136H150N36O13S2
• Molecular Weight: 2561.07 g/mol
• Exact Mass: 2559.16
• IUPAC Name: 2-[4-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;N-(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)-4-methylbenzenesulfonamide;2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-11-(oxan-4-yl)pyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-(oxan-4-yl)-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;2,5,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
• SMILES: C=S(N)(=O)c1ccc(Nc2ncc3c(n2)N(C)c2ccccc2C(=O)N3C)cc1.COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCOCC1)c1ccccc1C(=O)N2.COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCOCC1)c1ccccc1C(=O)N2C.Cc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C.Cc1ccc(S(=O)(=O)Nc2ncc3c(n2)N(C)c2ccccc2C(=O)N3C)cc1.Cc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
• InChI: InChI=1S/C29H35N7O3.C28H33N7O3.C25H29N7O.C20H20N6O2S.C20H19N5O3S.C14H14N4O/c1-33-12-14-35(15-13-33)21-8-9-23(26(18-21)38-3)31-29-30-19-25-27(32-29)36(20-10-16-39-17-11-20)24-7-5-4-6-22(24)28(37)34(25)2;1-33-11-13-34(14-12-33)20-7-8-22(25(17-20)37-2)31-28-29-18-23-26(32-28)35(19-9-15-38-16-10-19)24-6-4-3-5-21(24)27(36)30-23;1-17-15-18(32-13-11-29(2)12-14-32)9-10-20(17)27-25-26-16-22-23(28-25)30(3)21-8-6-5-7-19(21)24(33)31(22)4;1-25-16-7-5-4-6-15(16)19(27)26(2)17-12-22-20(24-18(17)25)23-13-8-10-14(11-9-13)29(3,21)28;1-13-8-10-14(11-9-13)29(27,28)23-20-21-12-17-18(22-20)24(2)16-7-5-4-6-15(16)19(26)25(17)3;1-9-15-8-12-13(16-9)17(2)11-7-5-4-6-10(11)14(19)18(12)3/h4-9,18-20H,10-17H2,1-3H3,(H,30,31,32);3-8,17-19H,9-16H2,1-2H3,(H,30,36)(H,29,31,32);5-10,15-16H,11-14H2,1-4H3,(H,26,27,28);4-12H,3H2,1-2H3,(H2,21,28)(H,22,23,24);4-12H,1-3H3,(H,21,22,23);4-8H,1-3H3
• InChIKey: NAZOQTNWRVDIJS-UHFFFAOYSA-N
• XLogP: 19.00
• TPSA: 498.51 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 41
• Rotatable Bonds: 19
• Heavy Atoms: 187
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2561.07
LogP ≤ 5	19.00
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;N-(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)-4-methylbenzenesulfonamide;2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-11-(oxan-4-yl)pyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-(oxan-4-yl)-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;2,5,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?

The IUPAC name of 2-[4-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;N-(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)-4-methylbenzenesulfonamide;2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-11-(oxan-4-yl)pyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-(oxan-4-yl)-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;2,5,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one (CID 159728998) is 2-[4-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;N-(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)-4-methylbenzenesulfonamide;2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-11-(oxan-4-yl)pyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-(oxan-4-yl)-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;2,5,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one.

What is the SMILES notation for 2-[4-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;N-(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)-4-methylbenzenesulfonamide;2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-11-(oxan-4-yl)pyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-(oxan-4-yl)-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;2,5,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?

The canonical SMILES for 2-[4-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;N-(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)-4-methylbenzenesulfonamide;2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-11-(oxan-4-yl)pyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-(oxan-4-yl)-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;2,5,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one is C=S(N)(=O)c1ccc(Nc2ncc3c(n2)N(C)c2ccccc2C(=O)N3C)cc1.COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCOCC1)c1ccccc1C(=O)N2.COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCOCC1)c1ccccc1C(=O)N2C.Cc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C.Cc1ccc(S(=O)(=O)Nc2ncc3c(n2)N(C)c2ccccc2C(=O)N3C)cc1.Cc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C.

What is the InChIKey of 2-[4-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;N-(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)-4-methylbenzenesulfonamide;2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-11-(oxan-4-yl)pyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-(oxan-4-yl)-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;2,5,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?

The InChIKey is NAZOQTNWRVDIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O3.C28H33N7O3.C25H29N7O.C20H20N6O2S.C20H19N5O3S.C14H14N4O/c1-33-12-14-35(15-13-33)21-8-9-23(26(18-21)38-3)31-29-30-19-25-27(32-29)36(20-10-16-39-17-11-20)24-7-5-4-6-22(24)28(37)34(25)2;1-33-11-13-34(14-12-33)20-7-8-22(25(17-20)37-2)31-28-29-18-23-26(32-28)35(19-9-15-38-16-10-19)24-6-4-3-5-21(24)27(36)30-23;1-17-15-18(32-13-11-29(2)12-14-32)9-10-20(17)27-25-26-16-22-23(28-25)30(3)21-8-6-5-7-19(21)24(33)31(22)4;1-25-16-7-5-4-6-15(16)19(27)26(2)17-12-22-20(24-18(17)25)23-13-8-10-14(11-9-13)29(3,21)28;1-13-8-10-14(11-9-13)29(27,28)23-20-21-12-17-18(22-20)24(2)16-7-5-4-6-15(16)19(26)25(17)3;1-9-15-8-12-13(16-9)17(2)11-7-5-4-6-10(11)14(19)18(12)3/h4-9,18-20H,10-17H2,1-3H3,(H,30,31,32);3-8,17-19H,9-16H2,1-2H3,(H,30,36)(H,29,31,32);5-10,15-16H,11-14H2,1-4H3,(H,26,27,28);4-12H,3H2,1-2H3,(H2,21,28)(H,22,23,24);4-12H,1-3H3,(H,21,22,23);4-8H,1-3H3.

What are the key properties of 2-[4-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;N-(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)-4-methylbenzenesulfonamide;2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-11-(oxan-4-yl)pyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-(oxan-4-yl)-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;2,5,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?

2-[4-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;N-(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)-4-methylbenzenesulfonamide;2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-11-(oxan-4-yl)pyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-(oxan-4-yl)-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;2,5,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one has a molecular weight of 2561.07 g/mol, XLogP of 19.00, 19 rotatable bonds, 7 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;N-(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)-4-methylbenzenesulfonamide;2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-11-(oxan-4-yl)pyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-(oxan-4-yl)-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;2,5,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 159728998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).