lithium;tert-butyl 4-(4-aminophenyl)-3-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoethyl)-4-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoethyl)-4-(4-nitrophenyl)piperazine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;1-fluoro-4-nitrobenzene;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]acetic acid;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(4-nitrophenyl)piperazin-2-yl]acetic acid;(3R)-1-methylpyrrolidin-3-ol;[(3R)-1-methylpyrrolidin-3-yl] 2-[1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]acetate;hydroxide

C170H221FLiN41O34 — CID 167595858

IUPAClithium;tert-butyl 4-(4-aminophenyl)-3-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoethyl)-4-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoethyl)-4-(4-nitrophenyl)piperazine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;1-fluoro-4-nitrobenzene;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]acetic acid;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(4-nitrophenyl)piperazin-2-yl]acetic acid;(3R)-1-methylpyrrolidin-3-ol;[(3R)-1-methylpyrrolidin-3-yl] 2-[1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]acetate;hydroxide
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)C(CC(=O)O)C1.CN1CC[C@@H](O)C1.COC(=O)CC1CN(C(=O)OC(C)(C)C)CCN1.COC(=O)CC1CN(C(=O)OC(C)(C)C)CCN1c1ccc(N)cc1.COC(=O)CC1CN(C(=O)OC(C)(C)C)CCN1c1ccc(Nc2nccc(Nc3ccnc(-c4cccc(C)n4)n3)n2)cc1.COC(=O)CC1CN(C(=O)OC(C)(C)C)CCN1c1ccc([N+](=O)[O-])cc1.Cc1cccc(-c2nccc(Nc3ccnc(Nc4ccc(N5CCN(C(=O)OC(C)(C)C)CC5CC(=O)O)cc4)n3)n2)n1.Cc1cccc(-c2nccc(Nc3ccnc(Nc4ccc(N5CCNCC5CC(=O)O[C@@H]5CCN(C)C5)cc4)n3)n2)n1.O=[N+]([O-])c1ccc(F)cc1.[Li+].[OH-]
InChIInChI=1S/C32H37N9O4.C31H36N10O2.C31H35N9O4.C18H25N3O6.C18H27N3O4.C17H23N3O6.C12H22N2O4.C6H4FNO2.C5H11NO.Li.H2O/c1-21-7-6-8-25(35-21)29-33-15-13-26(38-29)37-27-14-16-34-30(39-27)36-22-9-11-23(12-10-22)41-18-17-40(31(43)45-32(2,3)4)20-24(41)19-28(42)44-5;1-21-4-3-5-26(35-21)30-33-13-10-27(38-30)37-28-11-14-34-31(39-28)36-22-6-8-23(9-7-22)41-17-15-32-19-24(41)18-29(42)43-25-12-16-40(2)20-25;1-20-6-5-7-24(34-20)28-32-14-12-25(37-28)36-26-13-15-33-29(38-26)35-21-8-10-22(11-9-21)40-17-16-39(19-23(40)18-27(41)42)30(43)44-31(2,3)4;1-18(2,3)27-17(23)19-9-10-20(15(12-19)11-16(22)26-4)13-5-7-14(8-6-13)21(24)25;1-18(2,3)25-17(23)20-9-10-21(14-7-5-13(19)6-8-14)15(12-20)11-16(22)24-4;1-17(2,3)26-16(23)18-8-9-19(14(11-18)10-15(21)22)12-4-6-13(7-5-12)20(24)25;1-12(2,3)18-11(16)14-6-5-13-9(8-14)7-10(15)17-4;7-5-1-3-6(4-2-5)8(9)10;1-6-3-2-5(7)4-6;;/h6-16,24H,17-20H2,1-5H3,(H2,33,34,36,37,38,39);3-11,13-14,24-25,32H,12,15-20H2,1-2H3,(H2,33,34,36,37,38,39);5-15,23H,16-19H2,1-4H3,(H,41,42)(H2,32,33,35,36,37,38);5-8,15H,9-12H2,1-4H3;5-8,15H,9-12,19H2,1-4H3;4-7,14H,8-11H2,1-3H3,(H,21,22);9,13H,5-8H2,1-4H3;1-4H;5,7H,2-4H2,1H3;;1H2/q;;;;;;;;;+1;/p-1/t;24?,25-;;;;;;;5-;;/m.1......1../s1
InChIKeyJBDOTCCVSWXZDD-DPHJQJIPSA-M
MW3408.83 g/mol
LogP20.02
Rot. Bonds39

About lithium;tert-butyl 4-(4-aminophenyl)-3-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoethyl)-4-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoethyl)-4-(4-nitrophenyl)piperazine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;1-fluoro-4-nitrobenzene;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]acetic acid;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(4-nitrophenyl)piperazin-2-yl]acetic acid;(3R)-1-methylpyrrolidin-3-ol;[(3R)-1-methylpyrrolidin-3-yl] 2-[1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]acetate;hydroxide

lithium;tert-butyl 4-(4-aminophenyl)-3-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoethyl)-4-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoethyl)-4-(4-nitrophenyl)piperazine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;1-fluoro-4-nitrobenzene;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]acetic acid;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(4-nitrophenyl)piperazin-2-yl]acetic acid;(3R)-1-methylpyrrolidin-3-ol;[(3R)-1-methylpyrrolidin-3-yl] 2-[1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]acetate;hydroxide (PubChem CID 167595858) has the molecular formula C170H221FLiN41O34 and a molecular weight of 3408.83 g/mol. Its IUPAC name is lithium;tert-butyl 4-(4-aminophenyl)-3-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoethyl)-4-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoethyl)-4-(4-nitrophenyl)piperazine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;1-fluoro-4-nitrobenzene;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]acetic acid;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(4-nitrophenyl)piperazin-2-yl]acetic acid;(3R)-1-methylpyrrolidin-3-ol;[(3R)-1-methylpyrrolidin-3-yl] 2-[1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]acetate;hydroxide.

Molecular Properties

Compound Namelithium;tert-butyl 4-(4-aminophenyl)-3-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoethyl)-4-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoethyl)-4-(4-nitrophenyl)piperazine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;1-fluoro-4-nitrobenzene;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]acetic acid;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(4-nitrophenyl)piperazin-2-yl]acetic acid;(3R)-1-methylpyrrolidin-3-ol;[(3R)-1-methylpyrrolidin-3-yl] 2-[1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]acetate;hydroxide
PubChem CID167595858
Molecular FormulaC170H221FLiN41O34
Molecular Weight3408.83 g/mol
Exact Mass3406.70
IUPAC Namelithium;tert-butyl 4-(4-aminophenyl)-3-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoethyl)-4-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoethyl)-4-(4-nitrophenyl)piperazine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;1-fluoro-4-nitrobenzene;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]acetic acid;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(4-nitrophenyl)piperazin-2-yl]acetic acid;(3R)-1-methylpyrrolidin-3-ol;[(3R)-1-methylpyrrolidin-3-yl] 2-[1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]acetate;hydroxide
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)C(CC(=O)O)C1.CN1CC[C@@H](O)C1.COC(=O)CC1CN(C(=O)OC(C)(C)C)CCN1.COC(=O)CC1CN(C(=O)OC(C)(C)C)CCN1c1ccc(N)cc1.COC(=O)CC1CN(C(=O)OC(C)(C)C)CCN1c1ccc(Nc2nccc(Nc3ccnc(-c4cccc(C)n4)n3)n2)cc1.COC(=O)CC1CN(C(=O)OC(C)(C)C)CCN1c1ccc([N+](=O)[O-])cc1.Cc1cccc(-c2nccc(Nc3ccnc(Nc4ccc(N5CCN(C(=O)OC(C)(C)C)CC5CC(=O)O)cc4)n3)n2)n1.Cc1cccc(-c2nccc(Nc3ccnc(Nc4ccc(N5CCNCC5CC(=O)O[C@@H]5CCN(C)C5)cc4)n3)n2)n1.O=[N+]([O-])c1ccc(F)cc1.[Li+].[OH-]
InChIInChI=1S/C32H37N9O4.C31H36N10O2.C31H35N9O4.C18H25N3O6.C18H27N3O4.C17H23N3O6.C12H22N2O4.C6H4FNO2.C5H11NO.Li.H2O/c1-21-7-6-8-25(35-21)29-33-15-13-26(38-29)37-27-14-16-34-30(39-27)36-22-9-11-23(12-10-22)41-18-17-40(31(43)45-32(2,3)4)20-24(41)19-28(42)44-5;1-21-4-3-5-26(35-21)30-33-13-10-27(38-30)37-28-11-14-34-31(39-28)36-22-6-8-23(9-7-22)41-17-15-32-19-24(41)18-29(42)43-25-12-16-40(2)20-25;1-20-6-5-7-24(34-20)28-32-14-12-25(37-28)36-26-13-15-33-29(38-26)35-21-8-10-22(11-9-21)40-17-16-39(19-23(40)18-27(41)42)30(43)44-31(2,3)4;1-18(2,3)27-17(23)19-9-10-20(15(12-19)11-16(22)26-4)13-5-7-14(8-6-13)21(24)25;1-18(2,3)25-17(23)20-9-10-21(14-7-5-13(19)6-8-14)15(12-20)11-16(22)24-4;1-17(2,3)26-16(23)18-8-9-19(14(11-18)10-15(21)22)12-4-6-13(7-5-12)20(24)25;1-12(2,3)18-11(16)14-6-5-13-9(8-14)7-10(15)17-4;7-5-1-3-6(4-2-5)8(9)10;1-6-3-2-5(7)4-6;;/h6-16,24H,17-20H2,1-5H3,(H2,33,34,36,37,38,39);3-11,13-14,24-25,32H,12,15-20H2,1-2H3,(H2,33,34,36,37,38,39);5-15,23H,16-19H2,1-4H3,(H,41,42)(H2,32,33,35,36,37,38);5-8,15H,9-12H2,1-4H3;5-8,15H,9-12,19H2,1-4H3;4-7,14H,8-11H2,1-3H3,(H,21,22);9,13H,5-8H2,1-4H3;1-4H;5,7H,2-4H2,1H3;;1H2/q;;;;;;;;;+1;/p-1/t;24?,25-;;;;;;;5-;;/m.1......1../s1
InChIKeyJBDOTCCVSWXZDD-DPHJQJIPSA-M
XLogP20.02
TPSA904.52 Ų
H-Bond Donors12
H-Bond Acceptors64
Rotatable Bonds39
Heavy Atoms247
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003408.83
LogP ≤ 520.02
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1064

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze lithium;tert-butyl 4-(4-aminophenyl)-3-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoethyl)-4-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoethyl)-4-(4-nitrophenyl)piperazine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;1-fluoro-4-nitrobenzene;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]acetic acid;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(4-nitrophenyl)piperazin-2-yl]acetic acid;(3R)-1-methylpyrrolidin-3-ol;[(3R)-1-methylpyrrolidin-3-yl] 2-[1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]acetate;hydroxide with MolForge

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Launch Full Analysis

Related Compounds

Tert-butyl 3-[[5-amino-2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;tert-butyl 3-[[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-nitropyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
CID 158385307
2-[4-(4-Amino-3-fluorophenyl)piperazin-1-yl]ethanol;tert-butyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;tert-butyl 3-[[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-nitropyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
CID 162082206
tert-butyl (2R)-4-(4-aminophenyl)-2-(hydroxymethyl)piperazine-1-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)-4-(4-nitrophenyl)piperazine-1-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)piperazine-1-carboxylate;1-fluoro-4-nitrobenzene;[(2R)-4-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]methanol
CID 167668094

Frequently Asked Questions

What is the IUPAC name of lithium;tert-butyl 4-(4-aminophenyl)-3-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoethyl)-4-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoethyl)-4-(4-nitrophenyl)piperazine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;1-fluoro-4-nitrobenzene;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]acetic acid;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(4-nitrophenyl)piperazin-2-yl]acetic acid;(3R)-1-methylpyrrolidin-3-ol;[(3R)-1-methylpyrrolidin-3-yl] 2-[1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]acetate;hydroxide?
The IUPAC name of lithium;tert-butyl 4-(4-aminophenyl)-3-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoethyl)-4-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoethyl)-4-(4-nitrophenyl)piperazine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;1-fluoro-4-nitrobenzene;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]acetic acid;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(4-nitrophenyl)piperazin-2-yl]acetic acid;(3R)-1-methylpyrrolidin-3-ol;[(3R)-1-methylpyrrolidin-3-yl] 2-[1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]acetate;hydroxide (CID 167595858) is lithium;tert-butyl 4-(4-aminophenyl)-3-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoethyl)-4-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoethyl)-4-(4-nitrophenyl)piperazine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;1-fluoro-4-nitrobenzene;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]acetic acid;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(4-nitrophenyl)piperazin-2-yl]acetic acid;(3R)-1-methylpyrrolidin-3-ol;[(3R)-1-methylpyrrolidin-3-yl] 2-[1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]acetate;hydroxide.
What is the SMILES notation for lithium;tert-butyl 4-(4-aminophenyl)-3-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoethyl)-4-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoethyl)-4-(4-nitrophenyl)piperazine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;1-fluoro-4-nitrobenzene;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]acetic acid;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(4-nitrophenyl)piperazin-2-yl]acetic acid;(3R)-1-methylpyrrolidin-3-ol;[(3R)-1-methylpyrrolidin-3-yl] 2-[1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]acetate;hydroxide?
The canonical SMILES for lithium;tert-butyl 4-(4-aminophenyl)-3-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoethyl)-4-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoethyl)-4-(4-nitrophenyl)piperazine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;1-fluoro-4-nitrobenzene;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]acetic acid;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(4-nitrophenyl)piperazin-2-yl]acetic acid;(3R)-1-methylpyrrolidin-3-ol;[(3R)-1-methylpyrrolidin-3-yl] 2-[1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]acetate;hydroxide is CC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)C(CC(=O)O)C1.CN1CC[C@@H](O)C1.COC(=O)CC1CN(C(=O)OC(C)(C)C)CCN1.COC(=O)CC1CN(C(=O)OC(C)(C)C)CCN1c1ccc(N)cc1.COC(=O)CC1CN(C(=O)OC(C)(C)C)CCN1c1ccc(Nc2nccc(Nc3ccnc(-c4cccc(C)n4)n3)n2)cc1.COC(=O)CC1CN(C(=O)OC(C)(C)C)CCN1c1ccc([N+](=O)[O-])cc1.Cc1cccc(-c2nccc(Nc3ccnc(Nc4ccc(N5CCN(C(=O)OC(C)(C)C)CC5CC(=O)O)cc4)n3)n2)n1.Cc1cccc(-c2nccc(Nc3ccnc(Nc4ccc(N5CCNCC5CC(=O)O[C@@H]5CCN(C)C5)cc4)n3)n2)n1.O=[N+]([O-])c1ccc(F)cc1.[Li+].[OH-].
What is the InChIKey of lithium;tert-butyl 4-(4-aminophenyl)-3-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoethyl)-4-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoethyl)-4-(4-nitrophenyl)piperazine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;1-fluoro-4-nitrobenzene;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]acetic acid;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(4-nitrophenyl)piperazin-2-yl]acetic acid;(3R)-1-methylpyrrolidin-3-ol;[(3R)-1-methylpyrrolidin-3-yl] 2-[1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]acetate;hydroxide?
The InChIKey is JBDOTCCVSWXZDD-DPHJQJIPSA-M. The full InChI is InChI=1S/C32H37N9O4.C31H36N10O2.C31H35N9O4.C18H25N3O6.C18H27N3O4.C17H23N3O6.C12H22N2O4.C6H4FNO2.C5H11NO.Li.H2O/c1-21-7-6-8-25(35-21)29-33-15-13-26(38-29)37-27-14-16-34-30(39-27)36-22-9-11-23(12-10-22)41-18-17-40(31(43)45-32(2,3)4)20-24(41)19-28(42)44-5;1-21-4-3-5-26(35-21)30-33-13-10-27(38-30)37-28-11-14-34-31(39-28)36-22-6-8-23(9-7-22)41-17-15-32-19-24(41)18-29(42)43-25-12-16-40(2)20-25;1-20-6-5-7-24(34-20)28-32-14-12-25(37-28)36-26-13-15-33-29(38-26)35-21-8-10-22(11-9-21)40-17-16-39(19-23(40)18-27(41)42)30(43)44-31(2,3)4;1-18(2,3)27-17(23)19-9-10-20(15(12-19)11-16(22)26-4)13-5-7-14(8-6-13)21(24)25;1-18(2,3)25-17(23)20-9-10-21(14-7-5-13(19)6-8-14)15(12-20)11-16(22)24-4;1-17(2,3)26-16(23)18-8-9-19(14(11-18)10-15(21)22)12-4-6-13(7-5-12)20(24)25;1-12(2,3)18-11(16)14-6-5-13-9(8-14)7-10(15)17-4;7-5-1-3-6(4-2-5)8(9)10;1-6-3-2-5(7)4-6;;/h6-16,24H,17-20H2,1-5H3,(H2,33,34,36,37,38,39);3-11,13-14,24-25,32H,12,15-20H2,1-2H3,(H2,33,34,36,37,38,39);5-15,23H,16-19H2,1-4H3,(H,41,42)(H2,32,33,35,36,37,38);5-8,15H,9-12H2,1-4H3;5-8,15H,9-12,19H2,1-4H3;4-7,14H,8-11H2,1-3H3,(H,21,22);9,13H,5-8H2,1-4H3;1-4H;5,7H,2-4H2,1H3;;1H2/q;;;;;;;;;+1;/p-1/t;24?,25-;;;;;;;5-;;/m.1......1../s1.
What are the key properties of lithium;tert-butyl 4-(4-aminophenyl)-3-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoethyl)-4-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoethyl)-4-(4-nitrophenyl)piperazine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;1-fluoro-4-nitrobenzene;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]acetic acid;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(4-nitrophenyl)piperazin-2-yl]acetic acid;(3R)-1-methylpyrrolidin-3-ol;[(3R)-1-methylpyrrolidin-3-yl] 2-[1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]acetate;hydroxide?
lithium;tert-butyl 4-(4-aminophenyl)-3-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoethyl)-4-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoethyl)-4-(4-nitrophenyl)piperazine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;1-fluoro-4-nitrobenzene;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]acetic acid;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(4-nitrophenyl)piperazin-2-yl]acetic acid;(3R)-1-methylpyrrolidin-3-ol;[(3R)-1-methylpyrrolidin-3-yl] 2-[1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]acetate;hydroxide has a molecular weight of 3408.83 g/mol, XLogP of 20.02, 39 rotatable bonds, 12 hydrogen bond donors, and 64 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;tert-butyl 4-(4-aminophenyl)-3-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoethyl)-4-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoethyl)-4-(4-nitrophenyl)piperazine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;1-fluoro-4-nitrobenzene;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]acetic acid;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(4-nitrophenyl)piperazin-2-yl]acetic acid;(3R)-1-methylpyrrolidin-3-ol;[(3R)-1-methylpyrrolidin-3-yl] 2-[1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]acetate;hydroxide is sourced from PubChem (CID 167595858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).