5-ethyl-2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-11-methylpyrimido[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]-5,11-dimethylpyrimido[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

C130H151F3N34O11 — CID 161121482

IUPAC5-ethyl-2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-11-methylpyrimido[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]-5,11-dimethylpyrimido[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
SMILESCCN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(N4CCC(O)CC4)cc3OC)ncc21.CCN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc21.COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C.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
InChIInChI=1S/C27H33N7O2.C26H28F3N7O2.C26H31N7O2.C26H30N6O3.C25H29N7O2/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;1-4-32-22-16-27-26(29-24(22)30(2)21-8-6-5-7-19(21)25(32)34)28-20-10-9-17(15-23(20)35-3)31-13-11-18(33)12-14-31;1-29-11-13-32(14-12-29)17-9-10-19(22(15-17)34-4)27-25-26-16-21-23(28-25)30(2)20-8-6-5-7-18(20)24(33)31(21)3/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);5-10,15-16,18,33H,4,11-14H2,1-3H3,(H,27,28,29);5-10,15-16H,11-14H2,1-4H3,(H,26,27,28)
InChIKeyUKZWJRTVOVBDCO-UHFFFAOYSA-N
MW2422.86 g/mol
LogP19.39
Rot. Bonds24

About 5-ethyl-2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-11-methylpyrimido[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]-5,11-dimethylpyrimido[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-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-11-methylpyrimido[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]-5,11-dimethylpyrimido[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 161121482) has the molecular formula C130H151F3N34O11 and a molecular weight of 2422.86 g/mol. Its IUPAC name is 5-ethyl-2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-11-methylpyrimido[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]-5,11-dimethylpyrimido[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 Name5-ethyl-2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-11-methylpyrimido[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]-5,11-dimethylpyrimido[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 CID161121482
Molecular FormulaC130H151F3N34O11
Molecular Weight2422.86 g/mol
Exact Mass2421.23
IUPAC Name5-ethyl-2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-11-methylpyrimido[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]-5,11-dimethylpyrimido[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
SMILESCCN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(N4CCC(O)CC4)cc3OC)ncc21.CCN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc21.COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C.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
InChIInChI=1S/C27H33N7O2.C26H28F3N7O2.C26H31N7O2.C26H30N6O3.C25H29N7O2/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;1-4-32-22-16-27-26(29-24(22)30(2)21-8-6-5-7-19(21)25(32)34)28-20-10-9-17(15-23(20)35-3)31-13-11-18(33)12-14-31;1-29-11-13-32(14-12-29)17-9-10-19(22(15-17)34-4)27-25-26-16-21-23(28-25)30(2)20-8-6-5-7-18(20)24(33)31(21)3/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);5-10,15-16,18,33H,4,11-14H2,1-3H3,(H,27,28,29);5-10,15-16H,11-14H2,1-4H3,(H,26,27,28)
InChIKeyUKZWJRTVOVBDCO-UHFFFAOYSA-N
XLogP19.39
TPSA402.34 Ų
H-Bond Donors6
H-Bond Acceptors40
Rotatable Bonds24
Heavy Atoms178
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002422.86
LogP ≤ 519.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1040

Analyze 5-ethyl-2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-11-methylpyrimido[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]-5,11-dimethylpyrimido[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 with MolForge

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Launch Full Analysis

Related Compounds

Xmd8-92
CID 46843772
2-[2-Methoxy-4-(4-methyl-1-piperazinyl)anilino]-5,11-dimethyl-6-pyrimido[4,5-b][1,4]benzodiazepinone
CID 46844147
6H-Pyrimido[4,5-b][1,4]benzodiazepin-6-one, 5,11-dihydro-2-[[2-methoxy-4-(4-methyl-1-piperazinyl)phenyl]amino]-11-methyl-
CID 53322923
Dclk1-IN-1
CID 134457640
5-ethyl-2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-11-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 134457974
2-((4-(4-hydroxypiperidin-1-yl)-2-methoxyphenyl)amino-5,11-dimethyl-5H-benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one
CID 46843463
2-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 46843541
11-Ethyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 46843542
2-[2-Methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-11-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 46843622
11-Cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 46843625
9-fluoro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 46843626
2-[2-Methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 46843702

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-11-methylpyrimido[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]-5,11-dimethylpyrimido[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-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-11-methylpyrimido[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]-5,11-dimethylpyrimido[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 161121482) is 5-ethyl-2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-11-methylpyrimido[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]-5,11-dimethylpyrimido[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-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-11-methylpyrimido[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]-5,11-dimethylpyrimido[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-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-11-methylpyrimido[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]-5,11-dimethylpyrimido[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(N4CCC(O)CC4)cc3OC)ncc21.CCN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc21.COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C.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-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-11-methylpyrimido[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]-5,11-dimethylpyrimido[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 UKZWJRTVOVBDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O2.C26H28F3N7O2.C26H31N7O2.C26H30N6O3.C25H29N7O2/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;1-4-32-22-16-27-26(29-24(22)30(2)21-8-6-5-7-19(21)25(32)34)28-20-10-9-17(15-23(20)35-3)31-13-11-18(33)12-14-31;1-29-11-13-32(14-12-29)17-9-10-19(22(15-17)34-4)27-25-26-16-21-23(28-25)30(2)20-8-6-5-7-18(20)24(33)31(21)3/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);5-10,15-16,18,33H,4,11-14H2,1-3H3,(H,27,28,29);5-10,15-16H,11-14H2,1-4H3,(H,26,27,28).
What are the key properties of 5-ethyl-2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-11-methylpyrimido[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]-5,11-dimethylpyrimido[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-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-11-methylpyrimido[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]-5,11-dimethylpyrimido[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 2422.86 g/mol, XLogP of 19.39, 24 rotatable bonds, 6 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-11-methylpyrimido[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]-5,11-dimethylpyrimido[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 161121482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).