N-(2-acetamido-5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-8-yl)-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;N-(2-amino-5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-8-yl)-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;N-[2-(cyclopropylamino)-5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-8-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;8-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-2,5,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-thiophen-2-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one

C138H153F9N36O10S — CID 159467966

About N-(2-acetamido-5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-8-yl)-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;N-(2-amino-5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-8-yl)-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;N-[2-(cyclopropylamino)-5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-8-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;8-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-2,5,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-thiophen-2-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one

N-(2-acetamido-5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-8-yl)-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;N-(2-amino-5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-8-yl)-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;N-[2-(cyclopropylamino)-5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-8-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;8-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-2,5,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-thiophen-2-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one (PubChem CID 159467966) has the molecular formula C138H153F9N36O10S and a molecular weight of 2679.03 g/mol. Its IUPAC name is N-(2-acetamido-5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-8-yl)-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;N-(2-amino-5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-8-yl)-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;N-[2-(cyclopropylamino)-5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-8-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;8-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-2,5,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-thiophen-2-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one.

Molecular Properties

• Compound Name: N-(2-acetamido-5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-8-yl)-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;N-(2-amino-5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-8-yl)-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;N-[2-(cyclopropylamino)-5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-8-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;8-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-2,5,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-thiophen-2-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one
• PubChem CID: 159467966
• Molecular Formula: C138H153F9N36O10S
• Molecular Weight: 2679.03 g/mol
• Exact Mass: 2677.21
• IUPAC Name: N-(2-acetamido-5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-8-yl)-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;N-(2-amino-5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-8-yl)-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;N-[2-(cyclopropylamino)-5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-8-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;8-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-2,5,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-thiophen-2-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one
• SMILES: CCN1CCN(Cc2ccc(C(=O)Nc3ccc4c(c3)C(=O)N(C)c3cnc(N)nc3N4C)cc2C(F)(F)F)CC1.CCN1CCN(Cc2ccc(C(=O)Nc3ccc4c(c3)C(=O)N(C)c3cnc(NC(C)=O)nc3N4C)cc2C(F)(F)F)CC1.CCN1CCN(Cc2ccc(C(=O)Nc3ccc4c(c3)C(=O)N(C)c3cnc(NC5CC5)nc3N4C)cc2C(F)(F)F)CC1.CN1CCN(c2ccc(Nc3ncc4c(n3)N(C)c3ccc(-c5cccs5)cc3C(=O)N4C)cc2)CC1.Cc1ncc2c(n1)N(C)c1ccc(CC(=O)/C=C/CN(C)C)cc1C(=O)N2C
• InChI: InChI=1S/C31H35F3N8O2.C30H33F3N8O3.C28H31F3N8O2.C28H29N7OS.C21H25N5O2/c1-4-41-11-13-42(14-12-41)18-20-6-5-19(15-24(20)31(32,33)34)28(43)36-22-9-10-25-23(16-22)29(44)40(3)26-17-35-30(37-21-7-8-21)38-27(26)39(25)2;1-5-40-10-12-41(13-11-40)17-20-7-6-19(14-23(20)30(31,32)33)27(43)36-21-8-9-24-22(15-21)28(44)39(4)25-16-34-29(35-18(2)42)37-26(25)38(24)3;1-4-38-9-11-39(12-10-38)16-18-6-5-17(13-21(18)28(29,30)31)25(40)34-19-7-8-22-20(14-19)26(41)37(3)23-15-33-27(32)35-24(23)36(22)2;1-32-12-14-35(15-13-32)21-9-7-20(8-10-21)30-28-29-18-24-26(31-28)33(2)23-11-6-19(25-5-4-16-37-25)17-22(23)27(36)34(24)3;1-14-22-13-19-20(23-14)25(4)18-9-8-15(12-17(18)21(28)26(19)5)11-16(27)7-6-10-24(2)3/h5-6,9-10,15-17,21H,4,7-8,11-14,18H2,1-3H3,(H,36,43)(H,35,37,38);6-9,14-16H,5,10-13,17H2,1-4H3,(H,36,43)(H,34,35,37,42);5-8,13-15H,4,9-12,16H2,1-3H3,(H,34,40)(H2,32,33,35);4-11,16-18H,12-15H2,1-3H3,(H,29,30,31);6-9,12-13H,10-11H2,1-5H3/b;;;;7-6+
• InChIKey: LVKVNKSJRXADFB-IQOOCNMESA-N
• XLogP: 20.27
• TPSA: 459.36 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 38
• Rotatable Bonds: 27
• Heavy Atoms: 194
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2679.03
LogP ≤ 5	20.27
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-acetamido-5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-8-yl)-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;N-(2-amino-5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-8-yl)-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;N-[2-(cyclopropylamino)-5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-8-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;8-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-2,5,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-thiophen-2-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one?

The IUPAC name of N-(2-acetamido-5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-8-yl)-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;N-(2-amino-5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-8-yl)-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;N-[2-(cyclopropylamino)-5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-8-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;8-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-2,5,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-thiophen-2-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one (CID 159467966) is N-(2-acetamido-5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-8-yl)-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;N-(2-amino-5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-8-yl)-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;N-[2-(cyclopropylamino)-5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-8-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;8-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-2,5,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-thiophen-2-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one.

What is the SMILES notation for N-(2-acetamido-5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-8-yl)-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;N-(2-amino-5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-8-yl)-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;N-[2-(cyclopropylamino)-5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-8-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;8-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-2,5,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-thiophen-2-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one?

The canonical SMILES for N-(2-acetamido-5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-8-yl)-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;N-(2-amino-5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-8-yl)-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;N-[2-(cyclopropylamino)-5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-8-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;8-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-2,5,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-thiophen-2-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one is CCN1CCN(Cc2ccc(C(=O)Nc3ccc4c(c3)C(=O)N(C)c3cnc(N)nc3N4C)cc2C(F)(F)F)CC1.CCN1CCN(Cc2ccc(C(=O)Nc3ccc4c(c3)C(=O)N(C)c3cnc(NC(C)=O)nc3N4C)cc2C(F)(F)F)CC1.CCN1CCN(Cc2ccc(C(=O)Nc3ccc4c(c3)C(=O)N(C)c3cnc(NC5CC5)nc3N4C)cc2C(F)(F)F)CC1.CN1CCN(c2ccc(Nc3ncc4c(n3)N(C)c3ccc(-c5cccs5)cc3C(=O)N4C)cc2)CC1.Cc1ncc2c(n1)N(C)c1ccc(CC(=O)/C=C/CN(C)C)cc1C(=O)N2C.

What is the InChIKey of N-(2-acetamido-5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-8-yl)-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;N-(2-amino-5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-8-yl)-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;N-[2-(cyclopropylamino)-5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-8-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;8-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-2,5,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-thiophen-2-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one?

The InChIKey is LVKVNKSJRXADFB-IQOOCNMESA-N. The full InChI is InChI=1S/C31H35F3N8O2.C30H33F3N8O3.C28H31F3N8O2.C28H29N7OS.C21H25N5O2/c1-4-41-11-13-42(14-12-41)18-20-6-5-19(15-24(20)31(32,33)34)28(43)36-22-9-10-25-23(16-22)29(44)40(3)26-17-35-30(37-21-7-8-21)38-27(26)39(25)2;1-5-40-10-12-41(13-11-40)17-20-7-6-19(14-23(20)30(31,32)33)27(43)36-21-8-9-24-22(15-21)28(44)39(4)25-16-34-29(35-18(2)42)37-26(25)38(24)3;1-4-38-9-11-39(12-10-38)16-18-6-5-17(13-21(18)28(29,30)31)25(40)34-19-7-8-22-20(14-19)26(41)37(3)23-15-33-27(32)35-24(23)36(22)2;1-32-12-14-35(15-13-32)21-9-7-20(8-10-21)30-28-29-18-24-26(31-28)33(2)23-11-6-19(25-5-4-16-37-25)17-22(23)27(36)34(24)3;1-14-22-13-19-20(23-14)25(4)18-9-8-15(12-17(18)21(28)26(19)5)11-16(27)7-6-10-24(2)3/h5-6,9-10,15-17,21H,4,7-8,11-14,18H2,1-3H3,(H,36,43)(H,35,37,38);6-9,14-16H,5,10-13,17H2,1-4H3,(H,36,43)(H,34,35,37,42);5-8,13-15H,4,9-12,16H2,1-3H3,(H,34,40)(H2,32,33,35);4-11,16-18H,12-15H2,1-3H3,(H,29,30,31);6-9,12-13H,10-11H2,1-5H3/b;;;;7-6+.

What are the key properties of N-(2-acetamido-5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-8-yl)-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;N-(2-amino-5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-8-yl)-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;N-[2-(cyclopropylamino)-5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-8-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;8-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-2,5,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-thiophen-2-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one?

N-(2-acetamido-5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-8-yl)-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;N-(2-amino-5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-8-yl)-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;N-[2-(cyclopropylamino)-5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-8-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;8-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-2,5,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-thiophen-2-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one has a molecular weight of 2679.03 g/mol, XLogP of 20.27, 27 rotatable bonds, 7 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-acetamido-5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-8-yl)-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;N-(2-amino-5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-8-yl)-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;N-[2-(cyclopropylamino)-5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-8-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;8-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-2,5,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-thiophen-2-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 159467966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).