2-[4-(amino-methylidene-oxo-λ6-sulfanyl)-2-methylanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]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;5,11-dimethyl-2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one

C170H184F6N46O13S3 — CID 162264090

IUPAC2-[4-(amino-methylidene-oxo-λ6-sulfanyl)-2-methylanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]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;5,11-dimethyl-2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESC=S(N)(=O)c1ccc(Nc2ncc3c(n2)N(C)c2ccccc2C(=O)N3C)c(C)c1.CC1CCN(S(=O)(=O)c2ccc(Nc3ncc4c(n3)N(C)c3ccccc3C(=O)N4C)cc2)CC1.CC1CCN(c2ccc(Nc3ncc4c(n3)N(C)c3ccccc3C(=O)N4C)cc2)CC1.CN1CCN(C(=O)c2ccc(Nc3ncc4c(n3)N(C)c3ccccc3C(=O)N4C)cc2C(F)(F)F)CC1.CN1CCN(S(=O)(=O)c2ccc(Nc3ncc4c(n3)N(C)c3ccccc3C(=O)N4C)cc2)CC1.CN1CCN(c2ccc(Nc3ncc4c(n3)N(C)c3ccccc3C(=O)N4C)cc2)CC1.CN1CCN(c2ccc(Nc3ncc4c(n3)N(C)c3ccccc3C(=O)N4C)cc2C(F)(F)F)CC1
InChIInChI=1S/C26H26F3N7O2.C25H26F3N7O.C25H28N6O3S.C25H28N6O.C24H27N7O3S.C24H27N7O.C21H22N6O2S/c1-33-10-12-36(13-11-33)24(38)17-9-8-16(14-19(17)26(27,28)29)31-25-30-15-21-22(32-25)34(2)20-7-5-4-6-18(20)23(37)35(21)3;1-32-10-12-35(13-11-32)20-9-8-16(14-18(20)25(26,27)28)30-24-29-15-21-22(31-24)33(2)19-7-5-4-6-17(19)23(36)34(21)3;1-17-12-14-31(15-13-17)35(33,34)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;1-17-12-14-31(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;1-28-12-14-31(15-13-28)35(33,34)18-10-8-17(9-11-18)26-24-25-16-21-22(27-24)29(2)20-7-5-4-6-19(20)23(32)30(21)3;1-28-12-14-31(15-13-28)18-10-8-17(9-11-18)26-24-25-16-21-22(27-24)29(2)20-7-5-4-6-19(20)23(32)30(21)3;1-13-11-14(30(4,22)29)9-10-16(13)24-21-23-12-18-19(25-21)26(2)17-8-6-5-7-15(17)20(28)27(18)3/h4-9,14-15H,10-13H2,1-3H3,(H,30,31,32);4-9,14-15H,10-13H2,1-3H3,(H,29,30,31);4-11,16-17H,12-15H2,1-3H3,(H,26,27,28);4-11,16-17H,12-15H2,1-3H3,(H,26,27,28);4-11,16H,12-15H2,1-3H3,(H,25,26,27);4-11,16H,12-15H2,1-3H3,(H,25,26,27);5-12H,4H2,1-3H3,(H2,22,29)(H,23,24,25)
InChIKeyZZQSDGMYTRJNSG-UHFFFAOYSA-N
MW3289.84 g/mol
LogP25.83
Rot. Bonds23

About 2-[4-(amino-methylidene-oxo-λ6-sulfanyl)-2-methylanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]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;5,11-dimethyl-2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one

2-[4-(amino-methylidene-oxo-λ6-sulfanyl)-2-methylanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]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;5,11-dimethyl-2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one (PubChem CID 162264090) has the molecular formula C170H184F6N46O13S3 and a molecular weight of 3289.84 g/mol. Its IUPAC name is 2-[4-(amino-methylidene-oxo-λ6-sulfanyl)-2-methylanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]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;5,11-dimethyl-2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name2-[4-(amino-methylidene-oxo-λ6-sulfanyl)-2-methylanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]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;5,11-dimethyl-2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
PubChem CID162264090
Molecular FormulaC170H184F6N46O13S3
Molecular Weight3289.84 g/mol
Exact Mass3287.42
IUPAC Name2-[4-(amino-methylidene-oxo-λ6-sulfanyl)-2-methylanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]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;5,11-dimethyl-2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESC=S(N)(=O)c1ccc(Nc2ncc3c(n2)N(C)c2ccccc2C(=O)N3C)c(C)c1.CC1CCN(S(=O)(=O)c2ccc(Nc3ncc4c(n3)N(C)c3ccccc3C(=O)N4C)cc2)CC1.CC1CCN(c2ccc(Nc3ncc4c(n3)N(C)c3ccccc3C(=O)N4C)cc2)CC1.CN1CCN(C(=O)c2ccc(Nc3ncc4c(n3)N(C)c3ccccc3C(=O)N4C)cc2C(F)(F)F)CC1.CN1CCN(S(=O)(=O)c2ccc(Nc3ncc4c(n3)N(C)c3ccccc3C(=O)N4C)cc2)CC1.CN1CCN(c2ccc(Nc3ncc4c(n3)N(C)c3ccccc3C(=O)N4C)cc2)CC1.CN1CCN(c2ccc(Nc3ncc4c(n3)N(C)c3ccccc3C(=O)N4C)cc2C(F)(F)F)CC1
InChIInChI=1S/C26H26F3N7O2.C25H26F3N7O.C25H28N6O3S.C25H28N6O.C24H27N7O3S.C24H27N7O.C21H22N6O2S/c1-33-10-12-36(13-11-33)24(38)17-9-8-16(14-19(17)26(27,28)29)31-25-30-15-21-22(32-25)34(2)20-7-5-4-6-18(20)23(37)35(21)3;1-32-10-12-35(13-11-32)20-9-8-16(14-18(20)25(26,27)28)30-24-29-15-21-22(31-24)33(2)19-7-5-4-6-17(19)23(36)34(21)3;1-17-12-14-31(15-13-17)35(33,34)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;1-17-12-14-31(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;1-28-12-14-31(15-13-28)35(33,34)18-10-8-17(9-11-18)26-24-25-16-21-22(27-24)29(2)20-7-5-4-6-19(20)23(32)30(21)3;1-28-12-14-31(15-13-28)18-10-8-17(9-11-18)26-24-25-16-21-22(27-24)29(2)20-7-5-4-6-19(20)23(32)30(21)3;1-13-11-14(30(4,22)29)9-10-16(13)24-21-23-12-18-19(25-21)26(2)17-8-6-5-7-15(17)20(28)27(18)3/h4-9,14-15H,10-13H2,1-3H3,(H,30,31,32);4-9,14-15H,10-13H2,1-3H3,(H,29,30,31);4-11,16-17H,12-15H2,1-3H3,(H,26,27,28);4-11,16-17H,12-15H2,1-3H3,(H,26,27,28);4-11,16H,12-15H2,1-3H3,(H,25,26,27);4-11,16H,12-15H2,1-3H3,(H,25,26,27);5-12H,4H2,1-3H3,(H2,22,29)(H,23,24,25)
InChIKeyZZQSDGMYTRJNSG-UHFFFAOYSA-N
XLogP25.83
TPSA590.36 Ų
H-Bond Donors8
H-Bond Acceptors48
Rotatable Bonds23
Heavy Atoms238
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003289.84
LogP ≤ 525.83
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1048

Computed Properties (RDKit)

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

Analyze 2-[4-(amino-methylidene-oxo-λ6-sulfanyl)-2-methylanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]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;5,11-dimethyl-2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(amino-methylidene-oxo-λ6-sulfanyl)-2-methylanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]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;5,11-dimethyl-2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one?
The IUPAC name of 2-[4-(amino-methylidene-oxo-λ6-sulfanyl)-2-methylanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]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;5,11-dimethyl-2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one (CID 162264090) is 2-[4-(amino-methylidene-oxo-λ6-sulfanyl)-2-methylanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]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;5,11-dimethyl-2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 2-[4-(amino-methylidene-oxo-λ6-sulfanyl)-2-methylanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]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;5,11-dimethyl-2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 2-[4-(amino-methylidene-oxo-λ6-sulfanyl)-2-methylanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]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;5,11-dimethyl-2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one is C=S(N)(=O)c1ccc(Nc2ncc3c(n2)N(C)c2ccccc2C(=O)N3C)c(C)c1.CC1CCN(S(=O)(=O)c2ccc(Nc3ncc4c(n3)N(C)c3ccccc3C(=O)N4C)cc2)CC1.CC1CCN(c2ccc(Nc3ncc4c(n3)N(C)c3ccccc3C(=O)N4C)cc2)CC1.CN1CCN(C(=O)c2ccc(Nc3ncc4c(n3)N(C)c3ccccc3C(=O)N4C)cc2C(F)(F)F)CC1.CN1CCN(S(=O)(=O)c2ccc(Nc3ncc4c(n3)N(C)c3ccccc3C(=O)N4C)cc2)CC1.CN1CCN(c2ccc(Nc3ncc4c(n3)N(C)c3ccccc3C(=O)N4C)cc2)CC1.CN1CCN(c2ccc(Nc3ncc4c(n3)N(C)c3ccccc3C(=O)N4C)cc2C(F)(F)F)CC1.
What is the InChIKey of 2-[4-(amino-methylidene-oxo-λ6-sulfanyl)-2-methylanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]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;5,11-dimethyl-2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one?
The InChIKey is ZZQSDGMYTRJNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N7O2.C25H26F3N7O.C25H28N6O3S.C25H28N6O.C24H27N7O3S.C24H27N7O.C21H22N6O2S/c1-33-10-12-36(13-11-33)24(38)17-9-8-16(14-19(17)26(27,28)29)31-25-30-15-21-22(32-25)34(2)20-7-5-4-6-18(20)23(37)35(21)3;1-32-10-12-35(13-11-32)20-9-8-16(14-18(20)25(26,27)28)30-24-29-15-21-22(31-24)33(2)19-7-5-4-6-17(19)23(36)34(21)3;1-17-12-14-31(15-13-17)35(33,34)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;1-17-12-14-31(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;1-28-12-14-31(15-13-28)35(33,34)18-10-8-17(9-11-18)26-24-25-16-21-22(27-24)29(2)20-7-5-4-6-19(20)23(32)30(21)3;1-28-12-14-31(15-13-28)18-10-8-17(9-11-18)26-24-25-16-21-22(27-24)29(2)20-7-5-4-6-19(20)23(32)30(21)3;1-13-11-14(30(4,22)29)9-10-16(13)24-21-23-12-18-19(25-21)26(2)17-8-6-5-7-15(17)20(28)27(18)3/h4-9,14-15H,10-13H2,1-3H3,(H,30,31,32);4-9,14-15H,10-13H2,1-3H3,(H,29,30,31);4-11,16-17H,12-15H2,1-3H3,(H,26,27,28);4-11,16-17H,12-15H2,1-3H3,(H,26,27,28);4-11,16H,12-15H2,1-3H3,(H,25,26,27);4-11,16H,12-15H2,1-3H3,(H,25,26,27);5-12H,4H2,1-3H3,(H2,22,29)(H,23,24,25).
What are the key properties of 2-[4-(amino-methylidene-oxo-λ6-sulfanyl)-2-methylanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]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;5,11-dimethyl-2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one?
2-[4-(amino-methylidene-oxo-λ6-sulfanyl)-2-methylanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]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;5,11-dimethyl-2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one has a molecular weight of 3289.84 g/mol, XLogP of 25.83, 23 rotatable bonds, 8 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(amino-methylidene-oxo-λ6-sulfanyl)-2-methylanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]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;5,11-dimethyl-2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 162264090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).