4-amino-N-(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)benzenesulfonamide;5,11-dimethyl-2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;2-[4-(4-hydroxypiperidin-1-yl)-2-methylanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;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-[4-(4-methylpiperazin-1-yl)anilino]-6,11-dihydropyrimido[4,5-b][1,5]benzodiazepin-5-one

C139H151N39O13S2 — CID 158159507

About 4-amino-N-(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)benzenesulfonamide;5,11-dimethyl-2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;2-[4-(4-hydroxypiperidin-1-yl)-2-methylanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;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-[4-(4-methylpiperazin-1-yl)anilino]-6,11-dihydropyrimido[4,5-b][1,5]benzodiazepin-5-one

4-amino-N-(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)benzenesulfonamide;5,11-dimethyl-2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;2-[4-(4-hydroxypiperidin-1-yl)-2-methylanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;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-[4-(4-methylpiperazin-1-yl)anilino]-6,11-dihydropyrimido[4,5-b][1,5]benzodiazepin-5-one (PubChem CID 158159507) has the molecular formula C139H151N39O13S2 and a molecular weight of 2640.13 g/mol. Its IUPAC name is 4-amino-N-(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)benzenesulfonamide;5,11-dimethyl-2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;2-[4-(4-hydroxypiperidin-1-yl)-2-methylanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;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-[4-(4-methylpiperazin-1-yl)anilino]-6,11-dihydropyrimido[4,5-b][1,5]benzodiazepin-5-one.

Molecular Properties

• Compound Name: 4-amino-N-(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)benzenesulfonamide;5,11-dimethyl-2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;2-[4-(4-hydroxypiperidin-1-yl)-2-methylanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;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-[4-(4-methylpiperazin-1-yl)anilino]-6,11-dihydropyrimido[4,5-b][1,5]benzodiazepin-5-one
• PubChem CID: 158159507
• Molecular Formula: C139H151N39O13S2
• Molecular Weight: 2640.13 g/mol
• Exact Mass: 2638.18
• IUPAC Name: 4-amino-N-(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)benzenesulfonamide;5,11-dimethyl-2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;2-[4-(4-hydroxypiperidin-1-yl)-2-methylanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;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-[4-(4-methylpiperazin-1-yl)anilino]-6,11-dihydropyrimido[4,5-b][1,5]benzodiazepin-5-one
• SMILES: CN1C(=O)c2ccccc2N(C)c2nc(NS(=O)(=O)c3ccc(N)cc3)ncc21.CN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21.CN1CCN(c2ccc(Nc3ncc4c(n3)Nc3ccccc3NC4=O)cc2)CC1.COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCOCC1)c1ccccc1C(=O)N2C.Cc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C.Cc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
• InChI: InChI=1S/C29H35N7O3.C25H29N7O.C25H28N6O2.C22H23N7O.2C19H18N6O3S/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;1-17-15-18(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;1-16-14-17(31-12-10-18(32)11-13-31)8-9-20(16)27-25-26-15-22-23(28-25)29(2)21-7-5-4-6-19(21)24(33)30(22)3;1-28-10-12-29(13-11-28)16-8-6-15(7-9-16)24-22-23-14-17-20(27-22)25-18-4-2-3-5-19(18)26-21(17)30;1-24-15-6-4-3-5-14(15)18(26)25(2)16-11-21-19(23-17(16)24)22-12-7-9-13(10-8-12)29(20,27)28;1-24-15-6-4-3-5-14(15)18(26)25(2)16-11-21-19(22-17(16)24)23-29(27,28)13-9-7-12(20)8-10-13/h4-9,18-20H,10-17H2,1-3H3,(H,30,31,32);5-10,15-16H,11-14H2,1-4H3,(H,26,27,28);4-9,14-15,18,32H,10-13H2,1-3H3,(H,26,27,28);2-9,14H,10-13H2,1H3,(H,26,30)(H2,23,24,25,27);3-11H,1-2H3,(H2,20,27,28)(H,21,22,23);3-11H,20H2,1-2H3,(H,21,22,23)
• InChIKey: FWCGMUIVCGVZQR-UHFFFAOYSA-N
• XLogP: 19.10
• TPSA: 567.43 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 44
• Rotatable Bonds: 20
• Heavy Atoms: 193
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2640.13
LogP ≤ 5	19.10
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)benzenesulfonamide;5,11-dimethyl-2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;2-[4-(4-hydroxypiperidin-1-yl)-2-methylanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;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-[4-(4-methylpiperazin-1-yl)anilino]-6,11-dihydropyrimido[4,5-b][1,5]benzodiazepin-5-one?

The IUPAC name of 4-amino-N-(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)benzenesulfonamide;5,11-dimethyl-2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;2-[4-(4-hydroxypiperidin-1-yl)-2-methylanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;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-[4-(4-methylpiperazin-1-yl)anilino]-6,11-dihydropyrimido[4,5-b][1,5]benzodiazepin-5-one (CID 158159507) is 4-amino-N-(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)benzenesulfonamide;5,11-dimethyl-2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;2-[4-(4-hydroxypiperidin-1-yl)-2-methylanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;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-[4-(4-methylpiperazin-1-yl)anilino]-6,11-dihydropyrimido[4,5-b][1,5]benzodiazepin-5-one.

What is the SMILES notation for 4-amino-N-(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)benzenesulfonamide;5,11-dimethyl-2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;2-[4-(4-hydroxypiperidin-1-yl)-2-methylanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;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-[4-(4-methylpiperazin-1-yl)anilino]-6,11-dihydropyrimido[4,5-b][1,5]benzodiazepin-5-one?

The canonical SMILES for 4-amino-N-(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)benzenesulfonamide;5,11-dimethyl-2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;2-[4-(4-hydroxypiperidin-1-yl)-2-methylanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;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-[4-(4-methylpiperazin-1-yl)anilino]-6,11-dihydropyrimido[4,5-b][1,5]benzodiazepin-5-one is CN1C(=O)c2ccccc2N(C)c2nc(NS(=O)(=O)c3ccc(N)cc3)ncc21.CN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21.CN1CCN(c2ccc(Nc3ncc4c(n3)Nc3ccccc3NC4=O)cc2)CC1.COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCOCC1)c1ccccc1C(=O)N2C.Cc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C.Cc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C.

What is the InChIKey of 4-amino-N-(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)benzenesulfonamide;5,11-dimethyl-2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;2-[4-(4-hydroxypiperidin-1-yl)-2-methylanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;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-[4-(4-methylpiperazin-1-yl)anilino]-6,11-dihydropyrimido[4,5-b][1,5]benzodiazepin-5-one?

The InChIKey is FWCGMUIVCGVZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O3.C25H29N7O.C25H28N6O2.C22H23N7O.2C19H18N6O3S/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;1-17-15-18(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;1-16-14-17(31-12-10-18(32)11-13-31)8-9-20(16)27-25-26-15-22-23(28-25)29(2)21-7-5-4-6-19(21)24(33)30(22)3;1-28-10-12-29(13-11-28)16-8-6-15(7-9-16)24-22-23-14-17-20(27-22)25-18-4-2-3-5-19(18)26-21(17)30;1-24-15-6-4-3-5-14(15)18(26)25(2)16-11-21-19(23-17(16)24)22-12-7-9-13(10-8-12)29(20,27)28;1-24-15-6-4-3-5-14(15)18(26)25(2)16-11-21-19(22-17(16)24)23-29(27,28)13-9-7-12(20)8-10-13/h4-9,18-20H,10-17H2,1-3H3,(H,30,31,32);5-10,15-16H,11-14H2,1-4H3,(H,26,27,28);4-9,14-15,18,32H,10-13H2,1-3H3,(H,26,27,28);2-9,14H,10-13H2,1H3,(H,26,30)(H2,23,24,25,27);3-11H,1-2H3,(H2,20,27,28)(H,21,22,23);3-11H,20H2,1-2H3,(H,21,22,23).

What are the key properties of 4-amino-N-(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)benzenesulfonamide;5,11-dimethyl-2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;2-[4-(4-hydroxypiperidin-1-yl)-2-methylanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;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-[4-(4-methylpiperazin-1-yl)anilino]-6,11-dihydropyrimido[4,5-b][1,5]benzodiazepin-5-one?

4-amino-N-(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)benzenesulfonamide;5,11-dimethyl-2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;2-[4-(4-hydroxypiperidin-1-yl)-2-methylanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;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-[4-(4-methylpiperazin-1-yl)anilino]-6,11-dihydropyrimido[4,5-b][1,5]benzodiazepin-5-one has a molecular weight of 2640.13 g/mol, XLogP of 19.10, 20 rotatable bonds, 11 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)benzenesulfonamide;5,11-dimethyl-2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;2-[4-(4-hydroxypiperidin-1-yl)-2-methylanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;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-[4-(4-methylpiperazin-1-yl)anilino]-6,11-dihydropyrimido[4,5-b][1,5]benzodiazepin-5-one is sourced from PubChem (CID 158159507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).