5-ethyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methyl-5-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methyl-5-(2,2,2-trifluoroethyl)pyrimido[4,5-b][1,4]benzodiazepin-6-one

C79H92F3N21O6 — CID 160950322

About 5-ethyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methyl-5-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methyl-5-(2,2,2-trifluoroethyl)pyrimido[4,5-b][1,4]benzodiazepin-6-one

5-ethyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methyl-5-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methyl-5-(2,2,2-trifluoroethyl)pyrimido[4,5-b][1,4]benzodiazepin-6-one (PubChem CID 160950322) has the molecular formula C79H92F3N21O6 and a molecular weight of 1488.74 g/mol. Its IUPAC name is 5-ethyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methyl-5-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methyl-5-(2,2,2-trifluoroethyl)pyrimido[4,5-b][1,4]benzodiazepin-6-one.

Molecular Properties

• Compound Name: 5-ethyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methyl-5-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methyl-5-(2,2,2-trifluoroethyl)pyrimido[4,5-b][1,4]benzodiazepin-6-one
• PubChem CID: 160950322
• Molecular Formula: C79H92F3N21O6
• Molecular Weight: 1488.74 g/mol
• Exact Mass: 1487.75
• IUPAC Name: 5-ethyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methyl-5-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methyl-5-(2,2,2-trifluoroethyl)pyrimido[4,5-b][1,4]benzodiazepin-6-one
• SMILES: CCN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc21.COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C(C)C.COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2CC(F)(F)F
• InChI: InChI=1S/C27H33N7O2.C26H28F3N7O2.C26H31N7O2/c1-18(2)34-23-17-28-27(30-25(23)32(4)22-9-7-6-8-20(22)26(34)35)29-21-11-10-19(16-24(21)36-5)33-14-12-31(3)13-15-33;1-33-10-12-35(13-11-33)17-8-9-19(22(14-17)38-3)31-25-30-15-21-23(32-25)34(2)20-7-5-4-6-18(20)24(37)36(21)16-26(27,28)29;1-5-33-22-17-27-26(29-24(22)31(3)21-9-7-6-8-19(21)25(33)34)28-20-11-10-18(16-23(20)35-4)32-14-12-30(2)13-15-32/h6-11,16-18H,12-15H2,1-5H3,(H,28,29,30);4-9,14-15H,10-13,16H2,1-3H3,(H,30,31,32);6-11,16-17H,5,12-15H2,1-4H3,(H,27,28,29)
• InChIKey: SVRBCYKEAICYSO-UHFFFAOYSA-N
• XLogP: 12.12
• TPSA: 231.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 15
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1488.74
LogP ≤ 5	12.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methyl-5-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methyl-5-(2,2,2-trifluoroethyl)pyrimido[4,5-b][1,4]benzodiazepin-6-one?

The IUPAC name of 5-ethyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methyl-5-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methyl-5-(2,2,2-trifluoroethyl)pyrimido[4,5-b][1,4]benzodiazepin-6-one (CID 160950322) is 5-ethyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methyl-5-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methyl-5-(2,2,2-trifluoroethyl)pyrimido[4,5-b][1,4]benzodiazepin-6-one.

What is the SMILES notation for 5-ethyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methyl-5-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methyl-5-(2,2,2-trifluoroethyl)pyrimido[4,5-b][1,4]benzodiazepin-6-one?

The canonical SMILES for 5-ethyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methyl-5-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methyl-5-(2,2,2-trifluoroethyl)pyrimido[4,5-b][1,4]benzodiazepin-6-one is CCN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc21.COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C(C)C.COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2CC(F)(F)F.

What is the InChIKey of 5-ethyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methyl-5-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methyl-5-(2,2,2-trifluoroethyl)pyrimido[4,5-b][1,4]benzodiazepin-6-one?

The InChIKey is SVRBCYKEAICYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O2.C26H28F3N7O2.C26H31N7O2/c1-18(2)34-23-17-28-27(30-25(23)32(4)22-9-7-6-8-20(22)26(34)35)29-21-11-10-19(16-24(21)36-5)33-14-12-31(3)13-15-33;1-33-10-12-35(13-11-33)17-8-9-19(22(14-17)38-3)31-25-30-15-21-23(32-25)34(2)20-7-5-4-6-18(20)24(37)36(21)16-26(27,28)29;1-5-33-22-17-27-26(29-24(22)31(3)21-9-7-6-8-19(21)25(33)34)28-20-11-10-18(16-23(20)35-4)32-14-12-30(2)13-15-32/h6-11,16-18H,12-15H2,1-5H3,(H,28,29,30);4-9,14-15H,10-13,16H2,1-3H3,(H,30,31,32);6-11,16-17H,5,12-15H2,1-4H3,(H,27,28,29).

What are the key properties of 5-ethyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methyl-5-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methyl-5-(2,2,2-trifluoroethyl)pyrimido[4,5-b][1,4]benzodiazepin-6-one?

5-ethyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methyl-5-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methyl-5-(2,2,2-trifluoroethyl)pyrimido[4,5-b][1,4]benzodiazepin-6-one has a molecular weight of 1488.74 g/mol, XLogP of 12.12, 15 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methyl-5-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methyl-5-(2,2,2-trifluoroethyl)pyrimido[4,5-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 160950322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).