2-(cyclopropylamino)-8-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-(cyclopropylamino)-8-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;N-[2-(cyclopropylamino)-11-methyl-6-oxo-5H-pyrimido[4,5-b][1,4]benzodiazepin-8-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;2-(2,3-dihydro-1H-indol-6-ylamino)-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[(2-methylidene-1,3-dihydroindol-5-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one

C118H127F3N32O8 — CID 158410844

About 2-(cyclopropylamino)-8-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-(cyclopropylamino)-8-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;N-[2-(cyclopropylamino)-11-methyl-6-oxo-5H-pyrimido[4,5-b][1,4]benzodiazepin-8-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;2-(2,3-dihydro-1H-indol-6-ylamino)-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[(2-methylidene-1,3-dihydroindol-5-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one

2-(cyclopropylamino)-8-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-(cyclopropylamino)-8-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;N-[2-(cyclopropylamino)-11-methyl-6-oxo-5H-pyrimido[4,5-b][1,4]benzodiazepin-8-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;2-(2,3-dihydro-1H-indol-6-ylamino)-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[(2-methylidene-1,3-dihydroindol-5-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one (PubChem CID 158410844) has the molecular formula C118H127F3N32O8 and a molecular weight of 2178.52 g/mol. Its IUPAC name is 2-(cyclopropylamino)-8-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-(cyclopropylamino)-8-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;N-[2-(cyclopropylamino)-11-methyl-6-oxo-5H-pyrimido[4,5-b][1,4]benzodiazepin-8-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;2-(2,3-dihydro-1H-indol-6-ylamino)-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[(2-methylidene-1,3-dihydroindol-5-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one.

Molecular Properties

• Compound Name: 2-(cyclopropylamino)-8-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-(cyclopropylamino)-8-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;N-[2-(cyclopropylamino)-11-methyl-6-oxo-5H-pyrimido[4,5-b][1,4]benzodiazepin-8-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;2-(2,3-dihydro-1H-indol-6-ylamino)-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[(2-methylidene-1,3-dihydroindol-5-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
• PubChem CID: 158410844
• Molecular Formula: C118H127F3N32O8
• Molecular Weight: 2178.52 g/mol
• Exact Mass: 2177.05
• IUPAC Name: 2-(cyclopropylamino)-8-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-(cyclopropylamino)-8-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;N-[2-(cyclopropylamino)-11-methyl-6-oxo-5H-pyrimido[4,5-b][1,4]benzodiazepin-8-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;2-(2,3-dihydro-1H-indol-6-ylamino)-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[(2-methylidene-1,3-dihydroindol-5-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
• SMILES: C=C1Cc2cc(Nc3ncc4c(n3)N(C)c3ccccc3C(=O)N4C)ccc2N1.CCN1CCN(Cc2ccc(C(=O)Nc3ccc4c(c3)C(=O)Nc3cnc(NC5CC5)nc3N4C)cc2C(F)(F)F)CC1.CN(C)C/C=C/C(=O)Cc1ccc2c(c1)C(=O)N(C)c1cnc(NC3CC3)nc1N2C.CN(C)C/C=C/C(=O)Cc1ccc2c(c1)C(=O)Nc1cnc(NC3CC3)nc1N2C.CN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc4c(c3)NCC4)ncc21
• InChI: InChI=1S/C30H33F3N8O2.C23H28N6O2.C22H26N6O2.C22H20N6O.C21H20N6O/c1-3-40-10-12-41(13-11-40)17-19-5-4-18(14-23(19)30(31,32)33)27(42)35-21-8-9-25-22(15-21)28(43)37-24-16-34-29(36-20-6-7-20)38-26(24)39(25)2;1-27(2)11-5-6-17(30)12-15-7-10-19-18(13-15)22(31)29(4)20-14-24-23(25-16-8-9-16)26-21(20)28(19)3;1-27(2)10-4-5-16(29)11-14-6-9-19-17(12-14)21(30)25-18-13-23-22(24-15-7-8-15)26-20(18)28(19)3;1-13-10-14-11-15(8-9-17(14)24-13)25-22-23-12-19-20(26-22)27(2)18-7-5-4-6-16(18)21(29)28(19)3;1-26-17-6-4-3-5-15(17)20(28)27(2)18-12-23-21(25-19(18)26)24-14-8-7-13-9-10-22-16(13)11-14/h4-5,8-9,14-16,20H,3,6-7,10-13,17H2,1-2H3,(H,35,42)(H,37,43)(H,34,36,38);5-7,10,13-14,16H,8-9,11-12H2,1-4H3,(H,24,25,26);4-6,9,12-13,15H,7-8,10-11H2,1-3H3,(H,25,30)(H,23,24,26);4-9,11-12,24H,1,10H2,2-3H3,(H,23,25,26);3-8,11-12,22H,9-10H2,1-2H3,(H,23,24,25)/b;6-5+;5-4+
• InChIKey: GZHGHNCPMCUWSA-NZYKCNGTSA-N
• XLogP: 17.65
• TPSA: 424.64 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 34
• Rotatable Bonds: 25
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2178.52
LogP ≤ 5	17.65
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-8-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-(cyclopropylamino)-8-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;N-[2-(cyclopropylamino)-11-methyl-6-oxo-5H-pyrimido[4,5-b][1,4]benzodiazepin-8-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;2-(2,3-dihydro-1H-indol-6-ylamino)-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[(2-methylidene-1,3-dihydroindol-5-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one?

The IUPAC name of 2-(cyclopropylamino)-8-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-(cyclopropylamino)-8-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;N-[2-(cyclopropylamino)-11-methyl-6-oxo-5H-pyrimido[4,5-b][1,4]benzodiazepin-8-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;2-(2,3-dihydro-1H-indol-6-ylamino)-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[(2-methylidene-1,3-dihydroindol-5-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one (CID 158410844) is 2-(cyclopropylamino)-8-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-(cyclopropylamino)-8-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;N-[2-(cyclopropylamino)-11-methyl-6-oxo-5H-pyrimido[4,5-b][1,4]benzodiazepin-8-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;2-(2,3-dihydro-1H-indol-6-ylamino)-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[(2-methylidene-1,3-dihydroindol-5-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one.

What is the SMILES notation for 2-(cyclopropylamino)-8-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-(cyclopropylamino)-8-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;N-[2-(cyclopropylamino)-11-methyl-6-oxo-5H-pyrimido[4,5-b][1,4]benzodiazepin-8-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;2-(2,3-dihydro-1H-indol-6-ylamino)-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[(2-methylidene-1,3-dihydroindol-5-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one?

The canonical SMILES for 2-(cyclopropylamino)-8-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-(cyclopropylamino)-8-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;N-[2-(cyclopropylamino)-11-methyl-6-oxo-5H-pyrimido[4,5-b][1,4]benzodiazepin-8-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;2-(2,3-dihydro-1H-indol-6-ylamino)-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[(2-methylidene-1,3-dihydroindol-5-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one is C=C1Cc2cc(Nc3ncc4c(n3)N(C)c3ccccc3C(=O)N4C)ccc2N1.CCN1CCN(Cc2ccc(C(=O)Nc3ccc4c(c3)C(=O)Nc3cnc(NC5CC5)nc3N4C)cc2C(F)(F)F)CC1.CN(C)C/C=C/C(=O)Cc1ccc2c(c1)C(=O)N(C)c1cnc(NC3CC3)nc1N2C.CN(C)C/C=C/C(=O)Cc1ccc2c(c1)C(=O)Nc1cnc(NC3CC3)nc1N2C.CN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc4c(c3)NCC4)ncc21.

What is the InChIKey of 2-(cyclopropylamino)-8-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-(cyclopropylamino)-8-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;N-[2-(cyclopropylamino)-11-methyl-6-oxo-5H-pyrimido[4,5-b][1,4]benzodiazepin-8-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;2-(2,3-dihydro-1H-indol-6-ylamino)-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[(2-methylidene-1,3-dihydroindol-5-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one?

The InChIKey is GZHGHNCPMCUWSA-NZYKCNGTSA-N. The full InChI is InChI=1S/C30H33F3N8O2.C23H28N6O2.C22H26N6O2.C22H20N6O.C21H20N6O/c1-3-40-10-12-41(13-11-40)17-19-5-4-18(14-23(19)30(31,32)33)27(42)35-21-8-9-25-22(15-21)28(43)37-24-16-34-29(36-20-6-7-20)38-26(24)39(25)2;1-27(2)11-5-6-17(30)12-15-7-10-19-18(13-15)22(31)29(4)20-14-24-23(25-16-8-9-16)26-21(20)28(19)3;1-27(2)10-4-5-16(29)11-14-6-9-19-17(12-14)21(30)25-18-13-23-22(24-15-7-8-15)26-20(18)28(19)3;1-13-10-14-11-15(8-9-17(14)24-13)25-22-23-12-19-20(26-22)27(2)18-7-5-4-6-16(18)21(29)28(19)3;1-26-17-6-4-3-5-15(17)20(28)27(2)18-12-23-21(25-19(18)26)24-14-8-7-13-9-10-22-16(13)11-14/h4-5,8-9,14-16,20H,3,6-7,10-13,17H2,1-2H3,(H,35,42)(H,37,43)(H,34,36,38);5-7,10,13-14,16H,8-9,11-12H2,1-4H3,(H,24,25,26);4-6,9,12-13,15H,7-8,10-11H2,1-3H3,(H,25,30)(H,23,24,26);4-9,11-12,24H,1,10H2,2-3H3,(H,23,25,26);3-8,11-12,22H,9-10H2,1-2H3,(H,23,24,25)/b;6-5+;5-4+;;.

What are the key properties of 2-(cyclopropylamino)-8-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-(cyclopropylamino)-8-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;N-[2-(cyclopropylamino)-11-methyl-6-oxo-5H-pyrimido[4,5-b][1,4]benzodiazepin-8-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;2-(2,3-dihydro-1H-indol-6-ylamino)-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[(2-methylidene-1,3-dihydroindol-5-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one?

2-(cyclopropylamino)-8-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-(cyclopropylamino)-8-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;N-[2-(cyclopropylamino)-11-methyl-6-oxo-5H-pyrimido[4,5-b][1,4]benzodiazepin-8-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;2-(2,3-dihydro-1H-indol-6-ylamino)-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[(2-methylidene-1,3-dihydroindol-5-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one has a molecular weight of 2178.52 g/mol, XLogP of 17.65, 25 rotatable bonds, 10 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(cyclopropylamino)-8-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-(cyclopropylamino)-8-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;N-[2-(cyclopropylamino)-11-methyl-6-oxo-5H-pyrimido[4,5-b][1,4]benzodiazepin-8-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;2-(2,3-dihydro-1H-indol-6-ylamino)-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[(2-methylidene-1,3-dihydroindol-5-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 158410844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).