2-(4-acetyl-2-cyclopentyloxy-N-methylanilino)-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-(N-methyl-4-methylsulfonylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperidin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-ethoxy-4-(4-methylpiperidin-1-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[N-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;methane;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

C248H305F3N60O21S — CID 161433455

IUPAC2-(4-acetyl-2-cyclopentyloxy-N-methylanilino)-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-(N-methyl-4-methylsulfonylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperidin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-ethoxy-4-(4-methylpiperidin-1-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[N-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;methane;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
SMILESC.C.C.C.C.CC(=O)c1ccc(N(C)c2ncc3c(n2)N(C)c2ccccc2C(=O)N3C)c(OC2CCCC2)c1.CC1CCN(c2ccc(Nc3ncc4c(n3)N(C)c3ccccc3C(=O)N4C)cc2)CC1.CCN(c1ncc2c(n1)N(C)c1ccccc1C(=O)N2C)c1ccc(C(=O)N2CCC(N3CCN(C)CC3)CC2)cc1OC.CCN1CCN(Cc2ccc(Nc3ncc4c(n3)N(C)c3ccccc3C(=O)N4C)cc2C(F)(F)F)CC1.CCOc1cc(N2CCC(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C.CN1C(=O)c2ccccc2N(C)c2nc(N(C)c3ccc(S(C)(=O)=O)cc3)ncc21.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/C33H42N8O3.C31H38N8O3.C27H30F3N7O.C27H36N8O3.C27H32N6O2.C27H29N5O3.C25H29N7O2.C25H28N6O.C21H21N5O3S.5CH4/c1-6-41(33-34-22-28-30(35-33)37(3)26-10-8-7-9-25(26)32(43)38(28)4)27-12-11-23(21-29(27)44-5)31(42)40-15-13-24(14-16-40)39-19-17-36(2)18-20-39;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)17-18-9-10-19(15-21(18)27(28,29)30)32-26-31-16-23-24(33-26)34(2)22-8-6-5-7-20(22)25(38)35(23)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;1-5-35-24-16-19(33-14-12-18(2)13-15-33)10-11-21(24)29-27-28-17-23-25(30-27)31(3)22-9-7-6-8-20(22)26(34)32(23)4;1-17(33)18-13-14-22(24(15-18)35-19-9-5-6-10-19)32(4)27-28-16-23-25(29-27)30(2)21-12-8-7-11-20(21)26(34)31(23)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;1-17-12-14-31(15-13-17)19-10-8-18(9-11-19)27-25-26-16-22-23(28-25)29(2)21-7-5-4-6-20(21)24(32)30(22)3;1-24(14-9-11-15(12-10-14)30(4,28)29)21-22-13-18-19(23-21)25(2)17-8-6-5-7-16(17)20(27)26(18)3;;;;;/h7-12,21-22,24H,6,13-20H2,1-5H3;5-10,19-20,22H,11-18H2,1-4H3,(H,32,33,34);5-10,15-16H,4,11-14,17H2,1-3H3,(H,31,32,33);5-6,9-10,17-18,20H,7-8,11-16H2,1-4H3,(H,28,29,30);6-11,16-18H,5,12-15H2,1-4H3,(H,28,29,30);7-8,11-16,19H,5-6,9-10H2,1-4H3;5-10,15-16H,11-14H2,1-4H3,(H,26,27,28);4-11,16-17H,12-15H2,1-3H3,(H,26,27,28);5-13H,1-4H3;5*1H4
InChIKeyVYICCMGCLHIBCZ-UHFFFAOYSA-N
MW4551.63 g/mol
LogP38.71
Rot. Bonds41

About 2-(4-acetyl-2-cyclopentyloxy-N-methylanilino)-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-(N-methyl-4-methylsulfonylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperidin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-ethoxy-4-(4-methylpiperidin-1-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[N-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;methane;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

2-(4-acetyl-2-cyclopentyloxy-N-methylanilino)-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-(N-methyl-4-methylsulfonylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperidin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-ethoxy-4-(4-methylpiperidin-1-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[N-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;methane;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 161433455) has the molecular formula C248H305F3N60O21S and a molecular weight of 4551.63 g/mol. Its IUPAC name is 2-(4-acetyl-2-cyclopentyloxy-N-methylanilino)-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-(N-methyl-4-methylsulfonylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperidin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-ethoxy-4-(4-methylpiperidin-1-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[N-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;methane;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 Name2-(4-acetyl-2-cyclopentyloxy-N-methylanilino)-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-(N-methyl-4-methylsulfonylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperidin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-ethoxy-4-(4-methylpiperidin-1-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[N-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;methane;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 CID161433455
Molecular FormulaC248H305F3N60O21S
Molecular Weight4551.63 g/mol
Exact Mass4548.43
IUPAC Name2-(4-acetyl-2-cyclopentyloxy-N-methylanilino)-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-(N-methyl-4-methylsulfonylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperidin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-ethoxy-4-(4-methylpiperidin-1-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[N-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;methane;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
SMILESC.C.C.C.C.CC(=O)c1ccc(N(C)c2ncc3c(n2)N(C)c2ccccc2C(=O)N3C)c(OC2CCCC2)c1.CC1CCN(c2ccc(Nc3ncc4c(n3)N(C)c3ccccc3C(=O)N4C)cc2)CC1.CCN(c1ncc2c(n1)N(C)c1ccccc1C(=O)N2C)c1ccc(C(=O)N2CCC(N3CCN(C)CC3)CC2)cc1OC.CCN1CCN(Cc2ccc(Nc3ncc4c(n3)N(C)c3ccccc3C(=O)N4C)cc2C(F)(F)F)CC1.CCOc1cc(N2CCC(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C.CN1C(=O)c2ccccc2N(C)c2nc(N(C)c3ccc(S(C)(=O)=O)cc3)ncc21.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/C33H42N8O3.C31H38N8O3.C27H30F3N7O.C27H36N8O3.C27H32N6O2.C27H29N5O3.C25H29N7O2.C25H28N6O.C21H21N5O3S.5CH4/c1-6-41(33-34-22-28-30(35-33)37(3)26-10-8-7-9-25(26)32(43)38(28)4)27-12-11-23(21-29(27)44-5)31(42)40-15-13-24(14-16-40)39-19-17-36(2)18-20-39;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)17-18-9-10-19(15-21(18)27(28,29)30)32-26-31-16-23-24(33-26)34(2)22-8-6-5-7-20(22)25(38)35(23)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;1-5-35-24-16-19(33-14-12-18(2)13-15-33)10-11-21(24)29-27-28-17-23-25(30-27)31(3)22-9-7-6-8-20(22)26(34)32(23)4;1-17(33)18-13-14-22(24(15-18)35-19-9-5-6-10-19)32(4)27-28-16-23-25(29-27)30(2)21-12-8-7-11-20(21)26(34)31(23)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;1-17-12-14-31(15-13-17)19-10-8-18(9-11-19)27-25-26-16-22-23(28-25)29(2)21-7-5-4-6-20(21)24(32)30(22)3;1-24(14-9-11-15(12-10-14)30(4,28)29)21-22-13-18-19(23-21)25(2)17-8-6-5-7-16(17)20(27)26(18)3;;;;;/h7-12,21-22,24H,6,13-20H2,1-5H3;5-10,19-20,22H,11-18H2,1-4H3,(H,32,33,34);5-10,15-16H,4,11-14,17H2,1-3H3,(H,31,32,33);5-6,9-10,17-18,20H,7-8,11-16H2,1-4H3,(H,28,29,30);6-11,16-18H,5,12-15H2,1-4H3,(H,28,29,30);7-8,11-16,19H,5-6,9-10H2,1-4H3;5-10,15-16H,11-14H2,1-4H3,(H,26,27,28);4-11,16-17H,12-15H2,1-3H3,(H,26,27,28);5-13H,1-4H3;5*1H4
InChIKeyVYICCMGCLHIBCZ-UHFFFAOYSA-N
XLogP38.71
TPSA732.27 Ų
H-Bond Donors6
H-Bond Acceptors69
Rotatable Bonds41
Heavy Atoms333
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004551.63
LogP ≤ 538.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1069

Analyze 2-(4-acetyl-2-cyclopentyloxy-N-methylanilino)-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-(N-methyl-4-methylsulfonylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperidin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-ethoxy-4-(4-methylpiperidin-1-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[N-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;methane;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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyl-2-cyclopentyloxy-N-methylanilino)-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-(N-methyl-4-methylsulfonylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperidin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-ethoxy-4-(4-methylpiperidin-1-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[N-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;methane;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 2-(4-acetyl-2-cyclopentyloxy-N-methylanilino)-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-(N-methyl-4-methylsulfonylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperidin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-ethoxy-4-(4-methylpiperidin-1-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[N-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;methane;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 161433455) is 2-(4-acetyl-2-cyclopentyloxy-N-methylanilino)-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-(N-methyl-4-methylsulfonylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperidin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-ethoxy-4-(4-methylpiperidin-1-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[N-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;methane;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 2-(4-acetyl-2-cyclopentyloxy-N-methylanilino)-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-(N-methyl-4-methylsulfonylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperidin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-ethoxy-4-(4-methylpiperidin-1-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[N-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;methane;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 2-(4-acetyl-2-cyclopentyloxy-N-methylanilino)-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-(N-methyl-4-methylsulfonylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperidin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-ethoxy-4-(4-methylpiperidin-1-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[N-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;methane;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 C.C.C.C.C.CC(=O)c1ccc(N(C)c2ncc3c(n2)N(C)c2ccccc2C(=O)N3C)c(OC2CCCC2)c1.CC1CCN(c2ccc(Nc3ncc4c(n3)N(C)c3ccccc3C(=O)N4C)cc2)CC1.CCN(c1ncc2c(n1)N(C)c1ccccc1C(=O)N2C)c1ccc(C(=O)N2CCC(N3CCN(C)CC3)CC2)cc1OC.CCN1CCN(Cc2ccc(Nc3ncc4c(n3)N(C)c3ccccc3C(=O)N4C)cc2C(F)(F)F)CC1.CCOc1cc(N2CCC(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C.CN1C(=O)c2ccccc2N(C)c2nc(N(C)c3ccc(S(C)(=O)=O)cc3)ncc21.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 2-(4-acetyl-2-cyclopentyloxy-N-methylanilino)-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-(N-methyl-4-methylsulfonylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperidin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-ethoxy-4-(4-methylpiperidin-1-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[N-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;methane;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 VYICCMGCLHIBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N8O3.C31H38N8O3.C27H30F3N7O.C27H36N8O3.C27H32N6O2.C27H29N5O3.C25H29N7O2.C25H28N6O.C21H21N5O3S.5CH4/c1-6-41(33-34-22-28-30(35-33)37(3)26-10-8-7-9-25(26)32(43)38(28)4)27-12-11-23(21-29(27)44-5)31(42)40-15-13-24(14-16-40)39-19-17-36(2)18-20-39;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)17-18-9-10-19(15-21(18)27(28,29)30)32-26-31-16-23-24(33-26)34(2)22-8-6-5-7-20(22)25(38)35(23)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;1-5-35-24-16-19(33-14-12-18(2)13-15-33)10-11-21(24)29-27-28-17-23-25(30-27)31(3)22-9-7-6-8-20(22)26(34)32(23)4;1-17(33)18-13-14-22(24(15-18)35-19-9-5-6-10-19)32(4)27-28-16-23-25(29-27)30(2)21-12-8-7-11-20(21)26(34)31(23)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;1-17-12-14-31(15-13-17)19-10-8-18(9-11-19)27-25-26-16-22-23(28-25)29(2)21-7-5-4-6-20(21)24(32)30(22)3;1-24(14-9-11-15(12-10-14)30(4,28)29)21-22-13-18-19(23-21)25(2)17-8-6-5-7-16(17)20(27)26(18)3;;;;;/h7-12,21-22,24H,6,13-20H2,1-5H3;5-10,19-20,22H,11-18H2,1-4H3,(H,32,33,34);5-10,15-16H,4,11-14,17H2,1-3H3,(H,31,32,33);5-6,9-10,17-18,20H,7-8,11-16H2,1-4H3,(H,28,29,30);6-11,16-18H,5,12-15H2,1-4H3,(H,28,29,30);7-8,11-16,19H,5-6,9-10H2,1-4H3;5-10,15-16H,11-14H2,1-4H3,(H,26,27,28);4-11,16-17H,12-15H2,1-3H3,(H,26,27,28);5-13H,1-4H3;5*1H4.
What are the key properties of 2-(4-acetyl-2-cyclopentyloxy-N-methylanilino)-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-(N-methyl-4-methylsulfonylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperidin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-ethoxy-4-(4-methylpiperidin-1-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[N-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;methane;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?
2-(4-acetyl-2-cyclopentyloxy-N-methylanilino)-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-(N-methyl-4-methylsulfonylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperidin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-ethoxy-4-(4-methylpiperidin-1-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[N-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;methane;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 4551.63 g/mol, XLogP of 38.71, 41 rotatable bonds, 6 hydrogen bond donors, and 69 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyl-2-cyclopentyloxy-N-methylanilino)-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-(N-methyl-4-methylsulfonylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperidin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[2-ethoxy-4-(4-methylpiperidin-1-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[N-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;methane;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 161433455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).