2-[4-(4-ethylpiperazine-1-carbonyl)anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[4-(4-hydroxypiperidin-1-yl)anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;11-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;11-methyl-2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one

C151H165F3N42O11 — CID 159600884

About 2-[4-(4-ethylpiperazine-1-carbonyl)anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[4-(4-hydroxypiperidin-1-yl)anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;11-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;11-methyl-2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one

2-[4-(4-ethylpiperazine-1-carbonyl)anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[4-(4-hydroxypiperidin-1-yl)anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;11-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;11-methyl-2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one (PubChem CID 159600884) has the molecular formula C151H165F3N42O11 and a molecular weight of 2801.26 g/mol. Its IUPAC name is 2-[4-(4-ethylpiperazine-1-carbonyl)anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[4-(4-hydroxypiperidin-1-yl)anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;11-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;11-methyl-2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one.

Molecular Properties

• Compound Name: 2-[4-(4-ethylpiperazine-1-carbonyl)anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[4-(4-hydroxypiperidin-1-yl)anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;11-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;11-methyl-2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
• PubChem CID: 159600884
• Molecular Formula: C151H165F3N42O11
• Molecular Weight: 2801.26 g/mol
• Exact Mass: 2799.36
• IUPAC Name: 2-[4-(4-ethylpiperazine-1-carbonyl)anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[4-(4-hydroxypiperidin-1-yl)anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;11-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;11-methyl-2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
• SMILES: CCN1CCN(C(=O)Cc2ccc(Nc3ncc4c(n3)N(C)c3ccccc3C(=O)N4)cc2)CC1.CCN1CCN(C(=O)c2ccc(Nc3ncc4c(n3)N(C)c3ccccc3C(=O)N4)cc2)CC1.CN1CCN(c2ccc(Nc3ncc4c(n3)N(C)c3ccccc3C(=O)N4)cc2)CC1.CN1CCN(c2ccc(Nc3ncc4c(n3)N(C)c3ccccc3C(=O)N4)cc2C(F)(F)F)CC1.CN1c2ccccc2C(=O)Nc2cnc(Nc3ccc(N4CCC(O)CC4)cc3)nc21.COc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2
• InChI: InChI=1S/C30H36N8O3.C26H29N7O2.C25H27N7O2.C24H24F3N7O.C23H25N7O.C23H24N6O2/c1-35-14-16-37(17-15-35)21-10-12-38(13-11-21)29(40)20-8-9-23(26(18-20)41-3)33-30-31-19-24-27(34-30)36(2)25-7-5-4-6-22(25)28(39)32-24;1-3-32-12-14-33(15-13-32)23(34)16-18-8-10-19(11-9-18)28-26-27-17-21-24(30-26)31(2)22-7-5-4-6-20(22)25(35)29-21;1-3-31-12-14-32(15-13-31)24(34)17-8-10-18(11-9-17)27-25-26-16-20-22(29-25)30(2)21-7-5-4-6-19(21)23(33)28-20;1-32-9-11-34(12-10-32)20-8-7-15(13-17(20)24(25,26)27)29-23-28-14-18-21(31-23)33(2)19-6-4-3-5-16(19)22(35)30-18;1-28-11-13-30(14-12-28)17-9-7-16(8-10-17)25-23-24-15-19-21(27-23)29(2)20-6-4-3-5-18(20)22(31)26-19;1-28-20-5-3-2-4-18(20)22(31)26-19-14-24-23(27-21(19)28)25-15-6-8-16(9-7-15)29-12-10-17(30)11-13-29/h4-9,18-19,21H,10-17H2,1-3H3,(H,32,39)(H,31,33,34);4-11,17H,3,12-16H2,1-2H3,(H,29,35)(H,27,28,30);4-11,16H,3,12-15H2,1-2H3,(H,28,33)(H,26,27,29);3-8,13-14H,9-12H2,1-2H3,(H,30,35)(H,28,29,31);3-10,15H,11-14H2,1-2H3,(H,26,31)(H,24,25,27);2-9,14,17,30H,10-13H2,1H3,(H,26,31)(H,24,25,27)
• InChIKey: MLLRNTMGKNUTII-UHFFFAOYSA-N
• XLogP: 21.15
• TPSA: 540.45 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 44
• Rotatable Bonds: 23
• Heavy Atoms: 207
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2801.26
LogP ≤ 5	21.15
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethylpiperazine-1-carbonyl)anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[4-(4-hydroxypiperidin-1-yl)anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;11-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;11-methyl-2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one?

The IUPAC name of 2-[4-(4-ethylpiperazine-1-carbonyl)anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[4-(4-hydroxypiperidin-1-yl)anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;11-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;11-methyl-2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one (CID 159600884) is 2-[4-(4-ethylpiperazine-1-carbonyl)anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[4-(4-hydroxypiperidin-1-yl)anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;11-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;11-methyl-2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one.

What is the SMILES notation for 2-[4-(4-ethylpiperazine-1-carbonyl)anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[4-(4-hydroxypiperidin-1-yl)anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;11-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;11-methyl-2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one?

The canonical SMILES for 2-[4-(4-ethylpiperazine-1-carbonyl)anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[4-(4-hydroxypiperidin-1-yl)anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;11-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;11-methyl-2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one is CCN1CCN(C(=O)Cc2ccc(Nc3ncc4c(n3)N(C)c3ccccc3C(=O)N4)cc2)CC1.CCN1CCN(C(=O)c2ccc(Nc3ncc4c(n3)N(C)c3ccccc3C(=O)N4)cc2)CC1.CN1CCN(c2ccc(Nc3ncc4c(n3)N(C)c3ccccc3C(=O)N4)cc2)CC1.CN1CCN(c2ccc(Nc3ncc4c(n3)N(C)c3ccccc3C(=O)N4)cc2C(F)(F)F)CC1.CN1c2ccccc2C(=O)Nc2cnc(Nc3ccc(N4CCC(O)CC4)cc3)nc21.COc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2.

What is the InChIKey of 2-[4-(4-ethylpiperazine-1-carbonyl)anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[4-(4-hydroxypiperidin-1-yl)anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;11-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;11-methyl-2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one?

The InChIKey is MLLRNTMGKNUTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N8O3.C26H29N7O2.C25H27N7O2.C24H24F3N7O.C23H25N7O.C23H24N6O2/c1-35-14-16-37(17-15-35)21-10-12-38(13-11-21)29(40)20-8-9-23(26(18-20)41-3)33-30-31-19-24-27(34-30)36(2)25-7-5-4-6-22(25)28(39)32-24;1-3-32-12-14-33(15-13-32)23(34)16-18-8-10-19(11-9-18)28-26-27-17-21-24(30-26)31(2)22-7-5-4-6-20(22)25(35)29-21;1-3-31-12-14-32(15-13-31)24(34)17-8-10-18(11-9-17)27-25-26-16-20-22(29-25)30(2)21-7-5-4-6-19(21)23(33)28-20;1-32-9-11-34(12-10-32)20-8-7-15(13-17(20)24(25,26)27)29-23-28-14-18-21(31-23)33(2)19-6-4-3-5-16(19)22(35)30-18;1-28-11-13-30(14-12-28)17-9-7-16(8-10-17)25-23-24-15-19-21(27-23)29(2)20-6-4-3-5-18(20)22(31)26-19;1-28-20-5-3-2-4-18(20)22(31)26-19-14-24-23(27-21(19)28)25-15-6-8-16(9-7-15)29-12-10-17(30)11-13-29/h4-9,18-19,21H,10-17H2,1-3H3,(H,32,39)(H,31,33,34);4-11,17H,3,12-16H2,1-2H3,(H,29,35)(H,27,28,30);4-11,16H,3,12-15H2,1-2H3,(H,28,33)(H,26,27,29);3-8,13-14H,9-12H2,1-2H3,(H,30,35)(H,28,29,31);3-10,15H,11-14H2,1-2H3,(H,26,31)(H,24,25,27);2-9,14,17,30H,10-13H2,1H3,(H,26,31)(H,24,25,27).

What are the key properties of 2-[4-(4-ethylpiperazine-1-carbonyl)anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[4-(4-hydroxypiperidin-1-yl)anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;11-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;11-methyl-2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one?

2-[4-(4-ethylpiperazine-1-carbonyl)anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[4-(4-hydroxypiperidin-1-yl)anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;11-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;11-methyl-2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one has a molecular weight of 2801.26 g/mol, XLogP of 21.15, 23 rotatable bonds, 13 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-ethylpiperazine-1-carbonyl)anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[4-(4-hydroxypiperidin-1-yl)anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;11-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;11-methyl-2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 159600884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).