5-ethyl-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-11-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[4-(4-ethylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-methoxy-N-methyl-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[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-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,9-dimethylpyrimido[4,5-b][1,4]diazepin-6-one

C174H211F3N46O16 — CID 159018528

IUPAC5-ethyl-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-11-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[4-(4-ethylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-methoxy-N-methyl-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[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-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,9-dimethylpyrimido[4,5-b][1,4]diazepin-6-one
SMILESCCN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(C(=O)N4CCC(N5CCN(C)CC5)CC4)cc3OC)ncc21.CCN1CCN(C(=O)c2ccc(Nc3ncc4c(n3)N(C)c3ccccc3C(=O)N4C)cc2C(F)(F)F)CC1.COc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1N(C)c1ncc2c(n1)N(C)c1ccccc1C(=O)N2C.COc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C)C=CC(=O)N2C.COc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C.COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIInChI=1S/2C32H40N8O3.C31H38N8O3.C27H28F3N7O2.C27H36N8O3.C25H29N7O2/c1-35-16-18-39(19-17-35)23-12-14-40(15-13-23)30(41)22-10-11-26(28(20-22)43-5)38(4)32-33-21-27-29(34-32)36(2)25-9-7-6-8-24(25)31(42)37(27)3;1-5-40-27-21-33-32(35-29(27)37(3)26-9-7-6-8-24(26)31(40)42)34-25-11-10-22(20-28(25)43-4)30(41)39-14-12-23(13-15-39)38-18-16-36(2)17-19-38;1-35-15-17-38(18-16-35)22-11-13-39(14-12-22)29(40)21-9-10-24(27(19-21)42-4)33-31-32-20-26-28(34-31)36(2)25-8-6-5-7-23(25)30(41)37(26)3;1-4-36-11-13-37(14-12-36)25(39)18-10-9-17(15-20(18)27(28,29)30)32-26-31-16-22-23(33-26)34(2)21-8-6-5-7-19(21)24(38)35(22)3;1-31-13-15-34(16-14-31)20-7-11-35(12-8-20)26(37)19-5-6-21(23(17-19)38-4)29-27-28-18-22-25(30-27)32(2)10-9-24(36)33(22)3;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/h6-11,20-21,23H,12-19H2,1-5H3;6-11,20-21,23H,5,12-19H2,1-4H3,(H,33,34,35);5-10,19-20,22H,11-18H2,1-4H3,(H,32,33,34);5-10,15-16H,4,11-14H2,1-3H3,(H,31,32,33);5-6,9-10,17-18,20H,7-8,11-16H2,1-4H3,(H,28,29,30);5-10,15-16H,11-14H2,1-4H3,(H,26,27,28)
InChIKeyJTJXNABGRWHEIN-UHFFFAOYSA-N
MW3259.90 g/mol
LogP20.45
Rot. Bonds29

About 5-ethyl-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-11-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[4-(4-ethylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-methoxy-N-methyl-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[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-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,9-dimethylpyrimido[4,5-b][1,4]diazepin-6-one

5-ethyl-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-11-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[4-(4-ethylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-methoxy-N-methyl-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[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-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,9-dimethylpyrimido[4,5-b][1,4]diazepin-6-one (PubChem CID 159018528) has the molecular formula C174H211F3N46O16 and a molecular weight of 3259.90 g/mol. Its IUPAC name is 5-ethyl-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-11-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[4-(4-ethylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-methoxy-N-methyl-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[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-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,9-dimethylpyrimido[4,5-b][1,4]diazepin-6-one.

Molecular Properties

Compound Name5-ethyl-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-11-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[4-(4-ethylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-methoxy-N-methyl-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[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-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,9-dimethylpyrimido[4,5-b][1,4]diazepin-6-one
PubChem CID159018528
Molecular FormulaC174H211F3N46O16
Molecular Weight3259.90 g/mol
Exact Mass3257.71
IUPAC Name5-ethyl-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-11-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[4-(4-ethylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-methoxy-N-methyl-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[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-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,9-dimethylpyrimido[4,5-b][1,4]diazepin-6-one
SMILESCCN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(C(=O)N4CCC(N5CCN(C)CC5)CC4)cc3OC)ncc21.CCN1CCN(C(=O)c2ccc(Nc3ncc4c(n3)N(C)c3ccccc3C(=O)N4C)cc2C(F)(F)F)CC1.COc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1N(C)c1ncc2c(n1)N(C)c1ccccc1C(=O)N2C.COc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C)C=CC(=O)N2C.COc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C.COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIInChI=1S/2C32H40N8O3.C31H38N8O3.C27H28F3N7O2.C27H36N8O3.C25H29N7O2/c1-35-16-18-39(19-17-35)23-12-14-40(15-13-23)30(41)22-10-11-26(28(20-22)43-5)38(4)32-33-21-27-29(34-32)36(2)25-9-7-6-8-24(25)31(42)37(27)3;1-5-40-27-21-33-32(35-29(27)37(3)26-9-7-6-8-24(26)31(40)42)34-25-11-10-22(20-28(25)43-4)30(41)39-14-12-23(13-15-39)38-18-16-36(2)17-19-38;1-35-15-17-38(18-16-35)22-11-13-39(14-12-22)29(40)21-9-10-24(27(19-21)42-4)33-31-32-20-26-28(34-31)36(2)25-8-6-5-7-23(25)30(41)37(26)3;1-4-36-11-13-37(14-12-36)25(39)18-10-9-17(15-20(18)27(28,29)30)32-26-31-16-22-23(33-26)34(2)21-8-6-5-7-19(21)24(38)35(22)3;1-31-13-15-34(16-14-31)20-7-11-35(12-8-20)26(37)19-5-6-21(23(17-19)38-4)29-27-28-18-22-25(30-27)32(2)10-9-24(36)33(22)3;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/h6-11,20-21,23H,12-19H2,1-5H3;6-11,20-21,23H,5,12-19H2,1-4H3,(H,33,34,35);5-10,19-20,22H,11-18H2,1-4H3,(H,32,33,34);5-10,15-16H,4,11-14H2,1-3H3,(H,31,32,33);5-6,9-10,17-18,20H,7-8,11-16H2,1-4H3,(H,28,29,30);5-10,15-16H,11-14H2,1-4H3,(H,26,27,28)
InChIKeyJTJXNABGRWHEIN-UHFFFAOYSA-N
XLogP20.45
TPSA542.71 Ų
H-Bond Donors5
H-Bond Acceptors51
Rotatable Bonds29
Heavy Atoms239
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003259.90
LogP ≤ 520.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1051

Analyze 5-ethyl-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-11-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[4-(4-ethylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-methoxy-N-methyl-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[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-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,9-dimethylpyrimido[4,5-b][1,4]diazepin-6-one with MolForge

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Launch Full Analysis

Related Compounds

Lrrk2-IN-1
CID 46843906
11-Cyclopentyl-2-[[2-Methoxy-4-[4-(4-Methylpiperazin-1-Yl)piperidin-1-Yl]carbonyl-Phenyl]amino]-5-Methyl-Pyrimido[4,5-B][1,4]benzodiazepin-6-One
CID 60167571
Dclk1-IN-1
CID 134457640
2-[2-Methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 46843771
11-Benzyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 46843837
3-methoxy-4-[[11-methyl-6-oxo-5-(2,2,2-trifluoroethyl)pyrimido[4,5-b][1,4]benzodiazepin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 134457906
2-[2-Methoxy-4-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 156021292
2-[2-Methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 156021325
N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-5-[4-[3-methoxy-4-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-5-oxopentanamide
CID 168285931
N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-7-[4-[3-methoxy-4-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-7-oxoheptanamide
CID 168291107
2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7,11-dimethyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 156019731
N-[3-[[2-[4-[4-[2-[3-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]propylamino]-2-oxoethyl]piperazin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 168276562

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-11-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[4-(4-ethylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-methoxy-N-methyl-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[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-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,9-dimethylpyrimido[4,5-b][1,4]diazepin-6-one?
The IUPAC name of 5-ethyl-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-11-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[4-(4-ethylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-methoxy-N-methyl-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[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-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,9-dimethylpyrimido[4,5-b][1,4]diazepin-6-one (CID 159018528) is 5-ethyl-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-11-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[4-(4-ethylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-methoxy-N-methyl-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[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-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,9-dimethylpyrimido[4,5-b][1,4]diazepin-6-one.
What is the SMILES notation for 5-ethyl-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-11-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[4-(4-ethylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-methoxy-N-methyl-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[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-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,9-dimethylpyrimido[4,5-b][1,4]diazepin-6-one?
The canonical SMILES for 5-ethyl-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-11-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[4-(4-ethylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-methoxy-N-methyl-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[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-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,9-dimethylpyrimido[4,5-b][1,4]diazepin-6-one is CCN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(C(=O)N4CCC(N5CCN(C)CC5)CC4)cc3OC)ncc21.CCN1CCN(C(=O)c2ccc(Nc3ncc4c(n3)N(C)c3ccccc3C(=O)N4C)cc2C(F)(F)F)CC1.COc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1N(C)c1ncc2c(n1)N(C)c1ccccc1C(=O)N2C.COc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C)C=CC(=O)N2C.COc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C.COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C.
What is the InChIKey of 5-ethyl-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-11-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[4-(4-ethylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-methoxy-N-methyl-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[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-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,9-dimethylpyrimido[4,5-b][1,4]diazepin-6-one?
The InChIKey is JTJXNABGRWHEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C32H40N8O3.C31H38N8O3.C27H28F3N7O2.C27H36N8O3.C25H29N7O2/c1-35-16-18-39(19-17-35)23-12-14-40(15-13-23)30(41)22-10-11-26(28(20-22)43-5)38(4)32-33-21-27-29(34-32)36(2)25-9-7-6-8-24(25)31(42)37(27)3;1-5-40-27-21-33-32(35-29(27)37(3)26-9-7-6-8-24(26)31(40)42)34-25-11-10-22(20-28(25)43-4)30(41)39-14-12-23(13-15-39)38-18-16-36(2)17-19-38;1-35-15-17-38(18-16-35)22-11-13-39(14-12-22)29(40)21-9-10-24(27(19-21)42-4)33-31-32-20-26-28(34-31)36(2)25-8-6-5-7-23(25)30(41)37(26)3;1-4-36-11-13-37(14-12-36)25(39)18-10-9-17(15-20(18)27(28,29)30)32-26-31-16-22-23(33-26)34(2)21-8-6-5-7-19(21)24(38)35(22)3;1-31-13-15-34(16-14-31)20-7-11-35(12-8-20)26(37)19-5-6-21(23(17-19)38-4)29-27-28-18-22-25(30-27)32(2)10-9-24(36)33(22)3;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/h6-11,20-21,23H,12-19H2,1-5H3;6-11,20-21,23H,5,12-19H2,1-4H3,(H,33,34,35);5-10,19-20,22H,11-18H2,1-4H3,(H,32,33,34);5-10,15-16H,4,11-14H2,1-3H3,(H,31,32,33);5-6,9-10,17-18,20H,7-8,11-16H2,1-4H3,(H,28,29,30);5-10,15-16H,11-14H2,1-4H3,(H,26,27,28).
What are the key properties of 5-ethyl-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-11-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[4-(4-ethylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-methoxy-N-methyl-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[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-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,9-dimethylpyrimido[4,5-b][1,4]diazepin-6-one?
5-ethyl-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-11-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[4-(4-ethylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-methoxy-N-methyl-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[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-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,9-dimethylpyrimido[4,5-b][1,4]diazepin-6-one has a molecular weight of 3259.90 g/mol, XLogP of 20.45, 29 rotatable bonds, 5 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-11-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[4-(4-ethylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-methoxy-N-methyl-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[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-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,9-dimethylpyrimido[4,5-b][1,4]diazepin-6-one is sourced from PubChem (CID 159018528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).