[4-(5-aminopentyl)piperazin-1-yl]-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone;tert-butyl N-(5-bromopentyl)carbamate;tert-butyl piperazine-1-carboxylate;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetic acid;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[5-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]pentyl]acetamide;4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid;[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone

C151H174BrF12N31O30S4 — CID 163532337

IUPAC[4-(5-aminopentyl)piperazin-1-yl]-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone;tert-butyl N-(5-bromopentyl)carbamate;tert-butyl piperazine-1-carboxylate;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetic acid;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[5-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]pentyl]acetamide;4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid;[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone
SMILESCC(C)(C)OC(=O)N1CCNCC1.CC(C)(C)OC(=O)NCCCCCBr.CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc(C(=O)N4CCN(CCCCCN)CC4)cc3)ncc2C(F)(F)F)c1.CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc(C(=O)N4CCN(CCCCCNC(=O)COc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)ncc2C(F)(F)F)c1.CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc(C(=O)N4CCNCC4)cc3)ncc2C(F)(F)F)c1.CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc(C(=O)O)cc3)ncc2C(F)(F)F)c1.O=C(O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C44H46F3N9O9S.C29H36F3N7O3S.C24H25F3N6O3S.C20H17F3N4O4S.C15H12N2O7.C10H20BrNO2.C9H18N2O2/c1-66(63,64)30-8-5-7-27(23-30)24-49-38-32(44(45,46)47)25-50-43(53-38)51-29-13-11-28(12-14-29)40(60)55-21-19-54(20-22-55)18-4-2-3-17-48-36(58)26-65-34-10-6-9-31-37(34)42(62)56(41(31)61)33-15-16-35(57)52-39(33)59;1-43(41,42)24-7-5-6-21(18-24)19-34-26-25(29(30,31)32)20-35-28(37-26)36-23-10-8-22(9-11-23)27(40)39-16-14-38(15-17-39)13-4-2-3-12-33;1-37(35,36)19-4-2-3-16(13-19)14-29-21-20(24(25,26)27)15-30-23(32-21)31-18-7-5-17(6-8-18)22(34)33-11-9-28-10-12-33;1-32(30,31)15-4-2-3-12(9-15)10-24-17-16(20(21,22)23)11-25-19(27-17)26-14-7-5-13(6-8-14)18(28)29;18-10-5-4-8(13(21)16-10)17-14(22)7-2-1-3-9(12(7)15(17)23)24-6-11(19)20;1-10(2,3)14-9(13)12-8-6-4-5-7-11;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h5-14,23,25,33H,2-4,15-22,24,26H2,1H3,(H,48,58)(H,52,57,59)(H2,49,50,51,53);5-11,18,20H,2-4,12-17,19,33H2,1H3,(H2,34,35,36,37);2-8,13,15,28H,9-12,14H2,1H3,(H2,29,30,31,32);2-9,11H,10H2,1H3,(H,28,29)(H2,24,25,26,27);1-3,8H,4-6H2,(H,19,20)(H,16,18,21);4-8H2,1-3H3,(H,12,13);10H,4-7H2,1-3H3
InChIKeyDUAMFDWIJYWHKS-UHFFFAOYSA-N
MW3339.39 g/mol
LogP18.63
Rot. Bonds52

About [4-(5-aminopentyl)piperazin-1-yl]-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone;tert-butyl N-(5-bromopentyl)carbamate;tert-butyl piperazine-1-carboxylate;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetic acid;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[5-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]pentyl]acetamide;4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid;[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone

[4-(5-aminopentyl)piperazin-1-yl]-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone;tert-butyl N-(5-bromopentyl)carbamate;tert-butyl piperazine-1-carboxylate;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetic acid;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[5-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]pentyl]acetamide;4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid;[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone (PubChem CID 163532337) has the molecular formula C151H174BrF12N31O30S4 and a molecular weight of 3339.39 g/mol. Its IUPAC name is [4-(5-aminopentyl)piperazin-1-yl]-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone;tert-butyl N-(5-bromopentyl)carbamate;tert-butyl piperazine-1-carboxylate;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetic acid;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[5-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]pentyl]acetamide;4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid;[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[4-(5-aminopentyl)piperazin-1-yl]-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone;tert-butyl N-(5-bromopentyl)carbamate;tert-butyl piperazine-1-carboxylate;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetic acid;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[5-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]pentyl]acetamide;4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid;[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone
PubChem CID163532337
Molecular FormulaC151H174BrF12N31O30S4
Molecular Weight3339.39 g/mol
Exact Mass3336.09
IUPAC Name[4-(5-aminopentyl)piperazin-1-yl]-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone;tert-butyl N-(5-bromopentyl)carbamate;tert-butyl piperazine-1-carboxylate;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetic acid;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[5-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]pentyl]acetamide;4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid;[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone
SMILESCC(C)(C)OC(=O)N1CCNCC1.CC(C)(C)OC(=O)NCCCCCBr.CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc(C(=O)N4CCN(CCCCCN)CC4)cc3)ncc2C(F)(F)F)c1.CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc(C(=O)N4CCN(CCCCCNC(=O)COc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)ncc2C(F)(F)F)c1.CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc(C(=O)N4CCNCC4)cc3)ncc2C(F)(F)F)c1.CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc(C(=O)O)cc3)ncc2C(F)(F)F)c1.O=C(O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C44H46F3N9O9S.C29H36F3N7O3S.C24H25F3N6O3S.C20H17F3N4O4S.C15H12N2O7.C10H20BrNO2.C9H18N2O2/c1-66(63,64)30-8-5-7-27(23-30)24-49-38-32(44(45,46)47)25-50-43(53-38)51-29-13-11-28(12-14-29)40(60)55-21-19-54(20-22-55)18-4-2-3-17-48-36(58)26-65-34-10-6-9-31-37(34)42(62)56(41(31)61)33-15-16-35(57)52-39(33)59;1-43(41,42)24-7-5-6-21(18-24)19-34-26-25(29(30,31)32)20-35-28(37-26)36-23-10-8-22(9-11-23)27(40)39-16-14-38(15-17-39)13-4-2-3-12-33;1-37(35,36)19-4-2-3-16(13-19)14-29-21-20(24(25,26)27)15-30-23(32-21)31-18-7-5-17(6-8-18)22(34)33-11-9-28-10-12-33;1-32(30,31)15-4-2-3-12(9-15)10-24-17-16(20(21,22)23)11-25-19(27-17)26-14-7-5-13(6-8-14)18(28)29;18-10-5-4-8(13(21)16-10)17-14(22)7-2-1-3-9(12(7)15(17)23)24-6-11(19)20;1-10(2,3)14-9(13)12-8-6-4-5-7-11;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h5-14,23,25,33H,2-4,15-22,24,26H2,1H3,(H,48,58)(H,52,57,59)(H2,49,50,51,53);5-11,18,20H,2-4,12-17,19,33H2,1H3,(H2,34,35,36,37);2-8,13,15,28H,9-12,14H2,1H3,(H2,29,30,31,32);2-9,11H,10H2,1H3,(H,28,29)(H2,24,25,26,27);1-3,8H,4-6H2,(H,19,20)(H,16,18,21);4-8H2,1-3H3,(H,12,13);10H,4-7H2,1-3H3
InChIKeyDUAMFDWIJYWHKS-UHFFFAOYSA-N
XLogP18.63
TPSA810.54 Ų
H-Bond Donors17
H-Bond Acceptors49
Rotatable Bonds52
Heavy Atoms229
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003339.39
LogP ≤ 518.63
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1049

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [4-(5-aminopentyl)piperazin-1-yl]-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone;tert-butyl N-(5-bromopentyl)carbamate;tert-butyl piperazine-1-carboxylate;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetic acid;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[5-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]pentyl]acetamide;4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid;[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone with MolForge

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Related Compounds

N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 153268293
2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[5-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]pentyl]acetamide
CID 148098082
4-[6-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]-2-oxohexoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[3-[2-[2-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]propyl]-3-methoxybenzamide;4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid;2,2,2-trifluoroacetic acid
CID 157181965
4-[6-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]-2-oxohexoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[3-[2-[2-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]propyl]-3-methoxybenzamide;4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid;methane;2,2,2-trifluoroacetic acid
CID 158298866
N-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]-3-[2-[2-[2-[2-[4-[[4-[[3-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide;N-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]-3-[2-[2-[4-[[4-[[3-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]propanamide;N-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]-3-[3-[4-[[4-[[3-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]propoxy]propanamide
CID 158479759
N-[4-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-4-oxobutyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide;N-[4-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-4-oxobutyl]-2,2,2-trifluoroacetamide;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetic acid;methane
CID 158712538
N-[4-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-4-oxobutyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide;N-[4-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-4-oxobutyl]-2,2,2-trifluoroacetamide;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetic acid
CID 159580229
N-(8-aminooctyl)-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;tert-butyl 4-aminobenzoate;tert-butyl N-(8-aminooctyl)carbamate;tert-butyl 4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoate;2,4-dichloro-5-(trifluoromethyl)pyrimidine;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetic acid;N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;(3-methylsulfonylphenyl)methanamine;4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid
CID 163558198
2-[[2-[4-[4-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]piperazin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[5-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]pentyl]acetamide;N-[8-[[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-2-[[2-[5-methyl-4-[1-[6-[[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]piperidin-4-yl]-2-propan-2-yloxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide
CID 163937742
N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide;4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[3-[2-[2-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]propyl]-3-methoxybenzamide;4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid;2,2,2-trifluoroacetic acid
CID 165099910
N-[8-[[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 163937743
4-[7-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-2,7-dioxoheptoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;N-[9-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-6,9-dioxononyl]-2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide;methane
CID 158829762

Frequently Asked Questions

What is the IUPAC name of [4-(5-aminopentyl)piperazin-1-yl]-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone;tert-butyl N-(5-bromopentyl)carbamate;tert-butyl piperazine-1-carboxylate;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetic acid;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[5-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]pentyl]acetamide;4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid;[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone?
The IUPAC name of [4-(5-aminopentyl)piperazin-1-yl]-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone;tert-butyl N-(5-bromopentyl)carbamate;tert-butyl piperazine-1-carboxylate;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetic acid;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[5-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]pentyl]acetamide;4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid;[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone (CID 163532337) is [4-(5-aminopentyl)piperazin-1-yl]-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone;tert-butyl N-(5-bromopentyl)carbamate;tert-butyl piperazine-1-carboxylate;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetic acid;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[5-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]pentyl]acetamide;4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid;[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone.
What is the SMILES notation for [4-(5-aminopentyl)piperazin-1-yl]-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone;tert-butyl N-(5-bromopentyl)carbamate;tert-butyl piperazine-1-carboxylate;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetic acid;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[5-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]pentyl]acetamide;4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid;[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone?
The canonical SMILES for [4-(5-aminopentyl)piperazin-1-yl]-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone;tert-butyl N-(5-bromopentyl)carbamate;tert-butyl piperazine-1-carboxylate;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetic acid;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[5-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]pentyl]acetamide;4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid;[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone is CC(C)(C)OC(=O)N1CCNCC1.CC(C)(C)OC(=O)NCCCCCBr.CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc(C(=O)N4CCN(CCCCCN)CC4)cc3)ncc2C(F)(F)F)c1.CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc(C(=O)N4CCN(CCCCCNC(=O)COc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)ncc2C(F)(F)F)c1.CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc(C(=O)N4CCNCC4)cc3)ncc2C(F)(F)F)c1.CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc(C(=O)O)cc3)ncc2C(F)(F)F)c1.O=C(O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of [4-(5-aminopentyl)piperazin-1-yl]-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone;tert-butyl N-(5-bromopentyl)carbamate;tert-butyl piperazine-1-carboxylate;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetic acid;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[5-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]pentyl]acetamide;4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid;[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone?
The InChIKey is DUAMFDWIJYWHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46F3N9O9S.C29H36F3N7O3S.C24H25F3N6O3S.C20H17F3N4O4S.C15H12N2O7.C10H20BrNO2.C9H18N2O2/c1-66(63,64)30-8-5-7-27(23-30)24-49-38-32(44(45,46)47)25-50-43(53-38)51-29-13-11-28(12-14-29)40(60)55-21-19-54(20-22-55)18-4-2-3-17-48-36(58)26-65-34-10-6-9-31-37(34)42(62)56(41(31)61)33-15-16-35(57)52-39(33)59;1-43(41,42)24-7-5-6-21(18-24)19-34-26-25(29(30,31)32)20-35-28(37-26)36-23-10-8-22(9-11-23)27(40)39-16-14-38(15-17-39)13-4-2-3-12-33;1-37(35,36)19-4-2-3-16(13-19)14-29-21-20(24(25,26)27)15-30-23(32-21)31-18-7-5-17(6-8-18)22(34)33-11-9-28-10-12-33;1-32(30,31)15-4-2-3-12(9-15)10-24-17-16(20(21,22)23)11-25-19(27-17)26-14-7-5-13(6-8-14)18(28)29;18-10-5-4-8(13(21)16-10)17-14(22)7-2-1-3-9(12(7)15(17)23)24-6-11(19)20;1-10(2,3)14-9(13)12-8-6-4-5-7-11;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h5-14,23,25,33H,2-4,15-22,24,26H2,1H3,(H,48,58)(H,52,57,59)(H2,49,50,51,53);5-11,18,20H,2-4,12-17,19,33H2,1H3,(H2,34,35,36,37);2-8,13,15,28H,9-12,14H2,1H3,(H2,29,30,31,32);2-9,11H,10H2,1H3,(H,28,29)(H2,24,25,26,27);1-3,8H,4-6H2,(H,19,20)(H,16,18,21);4-8H2,1-3H3,(H,12,13);10H,4-7H2,1-3H3.
What are the key properties of [4-(5-aminopentyl)piperazin-1-yl]-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone;tert-butyl N-(5-bromopentyl)carbamate;tert-butyl piperazine-1-carboxylate;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetic acid;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[5-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]pentyl]acetamide;4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid;[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone?
[4-(5-aminopentyl)piperazin-1-yl]-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone;tert-butyl N-(5-bromopentyl)carbamate;tert-butyl piperazine-1-carboxylate;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetic acid;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[5-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]pentyl]acetamide;4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid;[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone has a molecular weight of 3339.39 g/mol, XLogP of 18.63, 52 rotatable bonds, 17 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-aminopentyl)piperazin-1-yl]-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone;tert-butyl N-(5-bromopentyl)carbamate;tert-butyl piperazine-1-carboxylate;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetic acid;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[5-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]pentyl]acetamide;4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid;[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone is sourced from PubChem (CID 163532337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).