3-[4-(3-aminopropoxy)butoxy]propan-1-amine;4-[[6-[3-[4-(3-aminopropoxy)butoxy]propylamino]-2-methylsulfanylpyrimidin-4-yl]amino]benzoic acid;tert-butyl 4-aminobenzoate;tert-butyl 4-[[6-[3-[4-(3-aminopropoxy)butoxy]propylamino]-2-methylsulfanylpyrimidin-4-yl]amino]benzoate;tert-butyl 4-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]benzoate;4,6-dichloro-2-methylsulfanylpyrimidine;methane;5-methylsulfanyl-12,17-dioxa-2,4,6,8,21-pentazatricyclo[21.2.2.13,7]octacosa-1(25),3,5,7(28),23,26-hexaen-22-one;5-methylsulfonyl-12,17-dioxa-2,4,6,8,21-pentazatricyclo[21.2.2.13,7]octacosa-1(25),3,5,7(28),23,26-hexaen-22-one;5-(2,2,2-trifluoroethoxy)-12,17-dioxa-2,4,6,8,21-pentazatricyclo[21.2.2.13,7]octacosa-1(25),3,5,7(28),23,26-hexaen-22-one

C159H235Cl3F3N33O26S6 — CID 158220333

IUPAC3-[4-(3-aminopropoxy)butoxy]propan-1-amine;4-[[6-[3-[4-(3-aminopropoxy)butoxy]propylamino]-2-methylsulfanylpyrimidin-4-yl]amino]benzoic acid;tert-butyl 4-aminobenzoate;tert-butyl 4-[[6-[3-[4-(3-aminopropoxy)butoxy]propylamino]-2-methylsulfanylpyrimidin-4-yl]amino]benzoate;tert-butyl 4-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]benzoate;4,6-dichloro-2-methylsulfanylpyrimidine;methane;5-methylsulfanyl-12,17-dioxa-2,4,6,8,21-pentazatricyclo[21.2.2.13,7]octacosa-1(25),3,5,7(28),23,26-hexaen-22-one;5-methylsulfonyl-12,17-dioxa-2,4,6,8,21-pentazatricyclo[21.2.2.13,7]octacosa-1(25),3,5,7(28),23,26-hexaen-22-one;5-(2,2,2-trifluoroethoxy)-12,17-dioxa-2,4,6,8,21-pentazatricyclo[21.2.2.13,7]octacosa-1(25),3,5,7(28),23,26-hexaen-22-one
SMILESC.C.CC(C)(C)OC(=O)c1ccc(N)cc1.CS(=O)(=O)c1nc2cc(n1)Nc1ccc(cc1)C(=O)NCCCOCCCCOCCCN2.CSc1nc(Cl)cc(Cl)n1.CSc1nc(Cl)cc(Nc2ccc(C(=O)OC(C)(C)C)cc2)n1.CSc1nc(NCCCOCCCCOCCCN)cc(Nc2ccc(C(=O)O)cc2)n1.CSc1nc(NCCCOCCCCOCCCN)cc(Nc2ccc(C(=O)OC(C)(C)C)cc2)n1.CSc1nc2cc(n1)Nc1ccc(cc1)C(=O)NCCCOCCCCOCCCN2.NCCCOCCCCOCCCN.O=C1NCCCOCCCCOCCCNc2cc(nc(OCC(F)(F)F)n2)Nc2ccc1cc2
InChIInChI=1S/C26H41N5O4S.C23H30F3N5O4.C22H31N5O5S.C22H33N5O4S.C22H31N5O3S.C16H18ClN3O2S.C11H15NO2.C10H24N2O2.C5H4Cl2N2S.2CH4/c1-26(2,3)35-24(32)20-9-11-21(12-10-20)29-23-19-22(30-25(31-23)36-4)28-14-8-18-34-16-6-5-15-33-17-7-13-27;24-23(25,26)16-35-22-30-19-15-20(31-22)29-18-7-5-17(6-8-18)21(32)28-10-4-14-34-12-2-1-11-33-13-3-9-27-19;1-33(29,30)22-26-19-16-20(27-22)25-18-8-6-17(7-9-18)21(28)24-11-5-15-32-13-3-2-12-31-14-4-10-23-19;1-32-22-26-19(24-11-5-15-31-13-3-2-12-30-14-4-10-23)16-20(27-22)25-18-8-6-17(7-9-18)21(28)29;1-31-22-26-19-16-20(27-22)25-18-8-6-17(7-9-18)21(28)24-11-5-15-30-13-3-2-12-29-14-4-10-23-19;1-16(2,3)22-14(21)10-5-7-11(8-6-10)18-13-9-12(17)19-15(20-13)23-4;1-11(2,3)14-10(13)8-4-6-9(12)7-5-8;11-5-3-9-13-7-1-2-8-14-10-4-6-12;1-10-5-8-3(6)2-4(7)9-5;;/h9-12,19H,5-8,13-18,27H2,1-4H3,(H2,28,29,30,31);5-8,15H,1-4,9-14,16H2,(H,28,32)(H2,27,29,30,31);6-9,16H,2-5,10-15H2,1H3,(H,24,28)(H2,23,25,26,27);6-9,16H,2-5,10-15,23H2,1H3,(H,28,29)(H2,24,25,26,27);6-9,16H,2-5,10-15H2,1H3,(H,24,28)(H2,23,25,26,27);5-9H,1-4H3,(H,18,19,20);4-7H,12H2,1-3H3;1-12H2;2H,1H3;2*1H4
InChIKeyGDDXKAQDKTZYLC-UHFFFAOYSA-N
MW3380.59 g/mol
LogP29.49
Rot. Bonds55

About 3-[4-(3-aminopropoxy)butoxy]propan-1-amine;4-[[6-[3-[4-(3-aminopropoxy)butoxy]propylamino]-2-methylsulfanylpyrimidin-4-yl]amino]benzoic acid;tert-butyl 4-aminobenzoate;tert-butyl 4-[[6-[3-[4-(3-aminopropoxy)butoxy]propylamino]-2-methylsulfanylpyrimidin-4-yl]amino]benzoate;tert-butyl 4-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]benzoate;4,6-dichloro-2-methylsulfanylpyrimidine;methane;5-methylsulfanyl-12,17-dioxa-2,4,6,8,21-pentazatricyclo[21.2.2.13,7]octacosa-1(25),3,5,7(28),23,26-hexaen-22-one;5-methylsulfonyl-12,17-dioxa-2,4,6,8,21-pentazatricyclo[21.2.2.13,7]octacosa-1(25),3,5,7(28),23,26-hexaen-22-one;5-(2,2,2-trifluoroethoxy)-12,17-dioxa-2,4,6,8,21-pentazatricyclo[21.2.2.13,7]octacosa-1(25),3,5,7(28),23,26-hexaen-22-one

3-[4-(3-aminopropoxy)butoxy]propan-1-amine;4-[[6-[3-[4-(3-aminopropoxy)butoxy]propylamino]-2-methylsulfanylpyrimidin-4-yl]amino]benzoic acid;tert-butyl 4-aminobenzoate;tert-butyl 4-[[6-[3-[4-(3-aminopropoxy)butoxy]propylamino]-2-methylsulfanylpyrimidin-4-yl]amino]benzoate;tert-butyl 4-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]benzoate;4,6-dichloro-2-methylsulfanylpyrimidine;methane;5-methylsulfanyl-12,17-dioxa-2,4,6,8,21-pentazatricyclo[21.2.2.13,7]octacosa-1(25),3,5,7(28),23,26-hexaen-22-one;5-methylsulfonyl-12,17-dioxa-2,4,6,8,21-pentazatricyclo[21.2.2.13,7]octacosa-1(25),3,5,7(28),23,26-hexaen-22-one;5-(2,2,2-trifluoroethoxy)-12,17-dioxa-2,4,6,8,21-pentazatricyclo[21.2.2.13,7]octacosa-1(25),3,5,7(28),23,26-hexaen-22-one (PubChem CID 158220333) has the molecular formula C159H235Cl3F3N33O26S6 and a molecular weight of 3380.59 g/mol. Its IUPAC name is 3-[4-(3-aminopropoxy)butoxy]propan-1-amine;4-[[6-[3-[4-(3-aminopropoxy)butoxy]propylamino]-2-methylsulfanylpyrimidin-4-yl]amino]benzoic acid;tert-butyl 4-aminobenzoate;tert-butyl 4-[[6-[3-[4-(3-aminopropoxy)butoxy]propylamino]-2-methylsulfanylpyrimidin-4-yl]amino]benzoate;tert-butyl 4-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]benzoate;4,6-dichloro-2-methylsulfanylpyrimidine;methane;5-methylsulfanyl-12,17-dioxa-2,4,6,8,21-pentazatricyclo[21.2.2.13,7]octacosa-1(25),3,5,7(28),23,26-hexaen-22-one;5-methylsulfonyl-12,17-dioxa-2,4,6,8,21-pentazatricyclo[21.2.2.13,7]octacosa-1(25),3,5,7(28),23,26-hexaen-22-one;5-(2,2,2-trifluoroethoxy)-12,17-dioxa-2,4,6,8,21-pentazatricyclo[21.2.2.13,7]octacosa-1(25),3,5,7(28),23,26-hexaen-22-one.

Molecular Properties

Compound Name3-[4-(3-aminopropoxy)butoxy]propan-1-amine;4-[[6-[3-[4-(3-aminopropoxy)butoxy]propylamino]-2-methylsulfanylpyrimidin-4-yl]amino]benzoic acid;tert-butyl 4-aminobenzoate;tert-butyl 4-[[6-[3-[4-(3-aminopropoxy)butoxy]propylamino]-2-methylsulfanylpyrimidin-4-yl]amino]benzoate;tert-butyl 4-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]benzoate;4,6-dichloro-2-methylsulfanylpyrimidine;methane;5-methylsulfanyl-12,17-dioxa-2,4,6,8,21-pentazatricyclo[21.2.2.13,7]octacosa-1(25),3,5,7(28),23,26-hexaen-22-one;5-methylsulfonyl-12,17-dioxa-2,4,6,8,21-pentazatricyclo[21.2.2.13,7]octacosa-1(25),3,5,7(28),23,26-hexaen-22-one;5-(2,2,2-trifluoroethoxy)-12,17-dioxa-2,4,6,8,21-pentazatricyclo[21.2.2.13,7]octacosa-1(25),3,5,7(28),23,26-hexaen-22-one
PubChem CID158220333
Molecular FormulaC159H235Cl3F3N33O26S6
Molecular Weight3380.59 g/mol
Exact Mass3376.54
IUPAC Name3-[4-(3-aminopropoxy)butoxy]propan-1-amine;4-[[6-[3-[4-(3-aminopropoxy)butoxy]propylamino]-2-methylsulfanylpyrimidin-4-yl]amino]benzoic acid;tert-butyl 4-aminobenzoate;tert-butyl 4-[[6-[3-[4-(3-aminopropoxy)butoxy]propylamino]-2-methylsulfanylpyrimidin-4-yl]amino]benzoate;tert-butyl 4-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]benzoate;4,6-dichloro-2-methylsulfanylpyrimidine;methane;5-methylsulfanyl-12,17-dioxa-2,4,6,8,21-pentazatricyclo[21.2.2.13,7]octacosa-1(25),3,5,7(28),23,26-hexaen-22-one;5-methylsulfonyl-12,17-dioxa-2,4,6,8,21-pentazatricyclo[21.2.2.13,7]octacosa-1(25),3,5,7(28),23,26-hexaen-22-one;5-(2,2,2-trifluoroethoxy)-12,17-dioxa-2,4,6,8,21-pentazatricyclo[21.2.2.13,7]octacosa-1(25),3,5,7(28),23,26-hexaen-22-one
SMILESC.C.CC(C)(C)OC(=O)c1ccc(N)cc1.CS(=O)(=O)c1nc2cc(n1)Nc1ccc(cc1)C(=O)NCCCOCCCCOCCCN2.CSc1nc(Cl)cc(Cl)n1.CSc1nc(Cl)cc(Nc2ccc(C(=O)OC(C)(C)C)cc2)n1.CSc1nc(NCCCOCCCCOCCCN)cc(Nc2ccc(C(=O)O)cc2)n1.CSc1nc(NCCCOCCCCOCCCN)cc(Nc2ccc(C(=O)OC(C)(C)C)cc2)n1.CSc1nc2cc(n1)Nc1ccc(cc1)C(=O)NCCCOCCCCOCCCN2.NCCCOCCCCOCCCN.O=C1NCCCOCCCCOCCCNc2cc(nc(OCC(F)(F)F)n2)Nc2ccc1cc2
InChIInChI=1S/C26H41N5O4S.C23H30F3N5O4.C22H31N5O5S.C22H33N5O4S.C22H31N5O3S.C16H18ClN3O2S.C11H15NO2.C10H24N2O2.C5H4Cl2N2S.2CH4/c1-26(2,3)35-24(32)20-9-11-21(12-10-20)29-23-19-22(30-25(31-23)36-4)28-14-8-18-34-16-6-5-15-33-17-7-13-27;24-23(25,26)16-35-22-30-19-15-20(31-22)29-18-7-5-17(6-8-18)21(32)28-10-4-14-34-12-2-1-11-33-13-3-9-27-19;1-33(29,30)22-26-19-16-20(27-22)25-18-8-6-17(7-9-18)21(28)24-11-5-15-32-13-3-2-12-31-14-4-10-23-19;1-32-22-26-19(24-11-5-15-31-13-3-2-12-30-14-4-10-23)16-20(27-22)25-18-8-6-17(7-9-18)21(28)29;1-31-22-26-19-16-20(27-22)25-18-8-6-17(7-9-18)21(28)24-11-5-15-30-13-3-2-12-29-14-4-10-23-19;1-16(2,3)22-14(21)10-5-7-11(8-6-10)18-13-9-12(17)19-15(20-13)23-4;1-11(2,3)14-10(13)8-4-6-9(12)7-5-8;11-5-3-9-13-7-1-2-8-14-10-4-6-12;1-10-5-8-3(6)2-4(7)9-5;;/h9-12,19H,5-8,13-18,27H2,1-4H3,(H2,28,29,30,31);5-8,15H,1-4,9-14,16H2,(H,28,32)(H2,27,29,30,31);6-9,16H,2-5,10-15H2,1H3,(H,24,28)(H2,23,25,26,27);6-9,16H,2-5,10-15,23H2,1H3,(H,28,29)(H2,24,25,26,27);6-9,16H,2-5,10-15H2,1H3,(H,24,28)(H2,23,25,26,27);5-9H,1-4H3,(H,18,19,20);4-7H,12H2,1-3H3;1-12H2;2H,1H3;2*1H4
InChIKeyGDDXKAQDKTZYLC-UHFFFAOYSA-N
XLogP29.49
TPSA800.52 Ų
H-Bond Donors20
H-Bond Acceptors60
Rotatable Bonds55
Heavy Atoms230
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003380.59
LogP ≤ 529.49
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1060

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-[4-(3-aminopropoxy)butoxy]propan-1-amine;4-[[6-[3-[4-(3-aminopropoxy)butoxy]propylamino]-2-methylsulfanylpyrimidin-4-yl]amino]benzoic acid;tert-butyl 4-aminobenzoate;tert-butyl 4-[[6-[3-[4-(3-aminopropoxy)butoxy]propylamino]-2-methylsulfanylpyrimidin-4-yl]amino]benzoate;tert-butyl 4-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]benzoate;4,6-dichloro-2-methylsulfanylpyrimidine;methane;5-methylsulfanyl-12,17-dioxa-2,4,6,8,21-pentazatricyclo[21.2.2.13,7]octacosa-1(25),3,5,7(28),23,26-hexaen-22-one;5-methylsulfonyl-12,17-dioxa-2,4,6,8,21-pentazatricyclo[21.2.2.13,7]octacosa-1(25),3,5,7(28),23,26-hexaen-22-one;5-(2,2,2-trifluoroethoxy)-12,17-dioxa-2,4,6,8,21-pentazatricyclo[21.2.2.13,7]octacosa-1(25),3,5,7(28),23,26-hexaen-22-one with MolForge

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Related Compounds

4-amino-N-methylbenzamide;N-[3-(aminomethyl)pyrazin-2-yl]-N-(trideuteriomethyl)methanesulfonamide;tert-butyl N-[4-(methylcarbamoyl)phenyl]carbamate;4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide;dichloromethane;2,4-dichloro-5-(trifluoromethyl)pyrimidine;methanamine;methane;N-methyl-4-[[4-[[3-[methylsulfonyl(trideuteriomethyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;2,2,2-trifluoroacetic acid;hydrochloride
CID 158535768
4-(Aminomethyl)phenol;tert-butyl 4-aminobenzoate;tert-butyl 4-[(4-chloro-6-ethoxypyrimidin-2-yl)methyl]benzoate;tert-butyl 4-[[4-ethoxy-6-[(4-hydroxyphenyl)methylamino]pyrimidin-2-yl]methyl]benzoate;3-chlorobenzenecarboperoxoic acid;4-chloro-6-ethoxy-2-methylsulfanylpyrimidine;4-chloro-6-ethoxy-2-methylsulfonylpyrimidine;1,3-dibromopropane;4,6-dichloro-2-methylsulfanylpyrimidine;20,20-dimethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-4,8,18,22,31-pentazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-23-one;ethanol
CID 158553858
4-amino-N-methylbenzamide;N-[3-(aminomethyl)pyrazin-2-yl]-N-(trideuteriomethyl)methanesulfonamide;tert-butyl N-[4-(methylcarbamoyl)phenyl]carbamate;4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide;dichloromethane;2,4-dichloro-5-(trifluoromethyl)pyrimidine;N-methyl-4-[[4-[[3-[methylsulfonyl(trideuteriomethyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;trideuteriomethanamine;2,2,2-trifluoroacetic acid;hydrochloride
CID 159243901
3-[4-(3-Aminopropoxy)butoxy]propan-1-amine;6-[[6-[3-[4-(3-aminopropoxy)butoxy]propylamino]-2-methylsulfanylpyrimidin-4-yl]amino]pyridine-3-carboxylic acid;6-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]pyridine-3-carboxylic acid;4,6-dichloro-2-methylsulfanylpyrimidine;ethyl 6-aminopyridine-3-carboxylate;ethyl 6-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]pyridine-3-carboxylate;methane;5-methylsulfanyl-12,17-dioxa-2,4,6,8,21,25-hexazatricyclo[21.2.2.13,7]octacosa-1(25),3,5,7(28),23,26-hexaen-22-one;5-methylsulfonyl-12,17-dioxa-2,4,6,8,21,25-hexazatricyclo[21.2.2.13,7]octacosa-1(25),3,5,7(28),23,26-hexaen-22-one;5-(2,2,2-trifluoroethoxy)-12,17-dioxa-2,4,6,8,21,25-hexazatricyclo[21.2.2.13,7]octacosa-1(25),3,5,7(28),23,26-hexaen-22-one
CID 160739029
N-[3-(aminomethyl)pyrazin-2-yl]-N-methylmethanesulfonamide;1-(4-aminophenyl)propan-1-one;tert-butyl N-(4-propanoylphenyl)carbamate;4-[(4-chloro-5-methylpyrimidin-2-yl)amino]-N-(trideuteriomethyl)benzamide;2,4-dichloro-5-(trifluoromethyl)pyrimidine;methane;N-methyl-4-[[4-[[3-[methylsulfonyl(trideuteriomethyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;2,2,2-trifluoroacetic acid;hydrochloride
CID 165025623

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-aminopropoxy)butoxy]propan-1-amine;4-[[6-[3-[4-(3-aminopropoxy)butoxy]propylamino]-2-methylsulfanylpyrimidin-4-yl]amino]benzoic acid;tert-butyl 4-aminobenzoate;tert-butyl 4-[[6-[3-[4-(3-aminopropoxy)butoxy]propylamino]-2-methylsulfanylpyrimidin-4-yl]amino]benzoate;tert-butyl 4-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]benzoate;4,6-dichloro-2-methylsulfanylpyrimidine;methane;5-methylsulfanyl-12,17-dioxa-2,4,6,8,21-pentazatricyclo[21.2.2.13,7]octacosa-1(25),3,5,7(28),23,26-hexaen-22-one;5-methylsulfonyl-12,17-dioxa-2,4,6,8,21-pentazatricyclo[21.2.2.13,7]octacosa-1(25),3,5,7(28),23,26-hexaen-22-one;5-(2,2,2-trifluoroethoxy)-12,17-dioxa-2,4,6,8,21-pentazatricyclo[21.2.2.13,7]octacosa-1(25),3,5,7(28),23,26-hexaen-22-one?
The IUPAC name of 3-[4-(3-aminopropoxy)butoxy]propan-1-amine;4-[[6-[3-[4-(3-aminopropoxy)butoxy]propylamino]-2-methylsulfanylpyrimidin-4-yl]amino]benzoic acid;tert-butyl 4-aminobenzoate;tert-butyl 4-[[6-[3-[4-(3-aminopropoxy)butoxy]propylamino]-2-methylsulfanylpyrimidin-4-yl]amino]benzoate;tert-butyl 4-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]benzoate;4,6-dichloro-2-methylsulfanylpyrimidine;methane;5-methylsulfanyl-12,17-dioxa-2,4,6,8,21-pentazatricyclo[21.2.2.13,7]octacosa-1(25),3,5,7(28),23,26-hexaen-22-one;5-methylsulfonyl-12,17-dioxa-2,4,6,8,21-pentazatricyclo[21.2.2.13,7]octacosa-1(25),3,5,7(28),23,26-hexaen-22-one;5-(2,2,2-trifluoroethoxy)-12,17-dioxa-2,4,6,8,21-pentazatricyclo[21.2.2.13,7]octacosa-1(25),3,5,7(28),23,26-hexaen-22-one (CID 158220333) is 3-[4-(3-aminopropoxy)butoxy]propan-1-amine;4-[[6-[3-[4-(3-aminopropoxy)butoxy]propylamino]-2-methylsulfanylpyrimidin-4-yl]amino]benzoic acid;tert-butyl 4-aminobenzoate;tert-butyl 4-[[6-[3-[4-(3-aminopropoxy)butoxy]propylamino]-2-methylsulfanylpyrimidin-4-yl]amino]benzoate;tert-butyl 4-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]benzoate;4,6-dichloro-2-methylsulfanylpyrimidine;methane;5-methylsulfanyl-12,17-dioxa-2,4,6,8,21-pentazatricyclo[21.2.2.13,7]octacosa-1(25),3,5,7(28),23,26-hexaen-22-one;5-methylsulfonyl-12,17-dioxa-2,4,6,8,21-pentazatricyclo[21.2.2.13,7]octacosa-1(25),3,5,7(28),23,26-hexaen-22-one;5-(2,2,2-trifluoroethoxy)-12,17-dioxa-2,4,6,8,21-pentazatricyclo[21.2.2.13,7]octacosa-1(25),3,5,7(28),23,26-hexaen-22-one.
What is the SMILES notation for 3-[4-(3-aminopropoxy)butoxy]propan-1-amine;4-[[6-[3-[4-(3-aminopropoxy)butoxy]propylamino]-2-methylsulfanylpyrimidin-4-yl]amino]benzoic acid;tert-butyl 4-aminobenzoate;tert-butyl 4-[[6-[3-[4-(3-aminopropoxy)butoxy]propylamino]-2-methylsulfanylpyrimidin-4-yl]amino]benzoate;tert-butyl 4-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]benzoate;4,6-dichloro-2-methylsulfanylpyrimidine;methane;5-methylsulfanyl-12,17-dioxa-2,4,6,8,21-pentazatricyclo[21.2.2.13,7]octacosa-1(25),3,5,7(28),23,26-hexaen-22-one;5-methylsulfonyl-12,17-dioxa-2,4,6,8,21-pentazatricyclo[21.2.2.13,7]octacosa-1(25),3,5,7(28),23,26-hexaen-22-one;5-(2,2,2-trifluoroethoxy)-12,17-dioxa-2,4,6,8,21-pentazatricyclo[21.2.2.13,7]octacosa-1(25),3,5,7(28),23,26-hexaen-22-one?
The canonical SMILES for 3-[4-(3-aminopropoxy)butoxy]propan-1-amine;4-[[6-[3-[4-(3-aminopropoxy)butoxy]propylamino]-2-methylsulfanylpyrimidin-4-yl]amino]benzoic acid;tert-butyl 4-aminobenzoate;tert-butyl 4-[[6-[3-[4-(3-aminopropoxy)butoxy]propylamino]-2-methylsulfanylpyrimidin-4-yl]amino]benzoate;tert-butyl 4-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]benzoate;4,6-dichloro-2-methylsulfanylpyrimidine;methane;5-methylsulfanyl-12,17-dioxa-2,4,6,8,21-pentazatricyclo[21.2.2.13,7]octacosa-1(25),3,5,7(28),23,26-hexaen-22-one;5-methylsulfonyl-12,17-dioxa-2,4,6,8,21-pentazatricyclo[21.2.2.13,7]octacosa-1(25),3,5,7(28),23,26-hexaen-22-one;5-(2,2,2-trifluoroethoxy)-12,17-dioxa-2,4,6,8,21-pentazatricyclo[21.2.2.13,7]octacosa-1(25),3,5,7(28),23,26-hexaen-22-one is C.C.CC(C)(C)OC(=O)c1ccc(N)cc1.CS(=O)(=O)c1nc2cc(n1)Nc1ccc(cc1)C(=O)NCCCOCCCCOCCCN2.CSc1nc(Cl)cc(Cl)n1.CSc1nc(Cl)cc(Nc2ccc(C(=O)OC(C)(C)C)cc2)n1.CSc1nc(NCCCOCCCCOCCCN)cc(Nc2ccc(C(=O)O)cc2)n1.CSc1nc(NCCCOCCCCOCCCN)cc(Nc2ccc(C(=O)OC(C)(C)C)cc2)n1.CSc1nc2cc(n1)Nc1ccc(cc1)C(=O)NCCCOCCCCOCCCN2.NCCCOCCCCOCCCN.O=C1NCCCOCCCCOCCCNc2cc(nc(OCC(F)(F)F)n2)Nc2ccc1cc2.
What is the InChIKey of 3-[4-(3-aminopropoxy)butoxy]propan-1-amine;4-[[6-[3-[4-(3-aminopropoxy)butoxy]propylamino]-2-methylsulfanylpyrimidin-4-yl]amino]benzoic acid;tert-butyl 4-aminobenzoate;tert-butyl 4-[[6-[3-[4-(3-aminopropoxy)butoxy]propylamino]-2-methylsulfanylpyrimidin-4-yl]amino]benzoate;tert-butyl 4-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]benzoate;4,6-dichloro-2-methylsulfanylpyrimidine;methane;5-methylsulfanyl-12,17-dioxa-2,4,6,8,21-pentazatricyclo[21.2.2.13,7]octacosa-1(25),3,5,7(28),23,26-hexaen-22-one;5-methylsulfonyl-12,17-dioxa-2,4,6,8,21-pentazatricyclo[21.2.2.13,7]octacosa-1(25),3,5,7(28),23,26-hexaen-22-one;5-(2,2,2-trifluoroethoxy)-12,17-dioxa-2,4,6,8,21-pentazatricyclo[21.2.2.13,7]octacosa-1(25),3,5,7(28),23,26-hexaen-22-one?
The InChIKey is GDDXKAQDKTZYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N5O4S.C23H30F3N5O4.C22H31N5O5S.C22H33N5O4S.C22H31N5O3S.C16H18ClN3O2S.C11H15NO2.C10H24N2O2.C5H4Cl2N2S.2CH4/c1-26(2,3)35-24(32)20-9-11-21(12-10-20)29-23-19-22(30-25(31-23)36-4)28-14-8-18-34-16-6-5-15-33-17-7-13-27;24-23(25,26)16-35-22-30-19-15-20(31-22)29-18-7-5-17(6-8-18)21(32)28-10-4-14-34-12-2-1-11-33-13-3-9-27-19;1-33(29,30)22-26-19-16-20(27-22)25-18-8-6-17(7-9-18)21(28)24-11-5-15-32-13-3-2-12-31-14-4-10-23-19;1-32-22-26-19(24-11-5-15-31-13-3-2-12-30-14-4-10-23)16-20(27-22)25-18-8-6-17(7-9-18)21(28)29;1-31-22-26-19-16-20(27-22)25-18-8-6-17(7-9-18)21(28)24-11-5-15-30-13-3-2-12-29-14-4-10-23-19;1-16(2,3)22-14(21)10-5-7-11(8-6-10)18-13-9-12(17)19-15(20-13)23-4;1-11(2,3)14-10(13)8-4-6-9(12)7-5-8;11-5-3-9-13-7-1-2-8-14-10-4-6-12;1-10-5-8-3(6)2-4(7)9-5;;/h9-12,19H,5-8,13-18,27H2,1-4H3,(H2,28,29,30,31);5-8,15H,1-4,9-14,16H2,(H,28,32)(H2,27,29,30,31);6-9,16H,2-5,10-15H2,1H3,(H,24,28)(H2,23,25,26,27);6-9,16H,2-5,10-15,23H2,1H3,(H,28,29)(H2,24,25,26,27);6-9,16H,2-5,10-15H2,1H3,(H,24,28)(H2,23,25,26,27);5-9H,1-4H3,(H,18,19,20);4-7H,12H2,1-3H3;1-12H2;2H,1H3;2*1H4.
What are the key properties of 3-[4-(3-aminopropoxy)butoxy]propan-1-amine;4-[[6-[3-[4-(3-aminopropoxy)butoxy]propylamino]-2-methylsulfanylpyrimidin-4-yl]amino]benzoic acid;tert-butyl 4-aminobenzoate;tert-butyl 4-[[6-[3-[4-(3-aminopropoxy)butoxy]propylamino]-2-methylsulfanylpyrimidin-4-yl]amino]benzoate;tert-butyl 4-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]benzoate;4,6-dichloro-2-methylsulfanylpyrimidine;methane;5-methylsulfanyl-12,17-dioxa-2,4,6,8,21-pentazatricyclo[21.2.2.13,7]octacosa-1(25),3,5,7(28),23,26-hexaen-22-one;5-methylsulfonyl-12,17-dioxa-2,4,6,8,21-pentazatricyclo[21.2.2.13,7]octacosa-1(25),3,5,7(28),23,26-hexaen-22-one;5-(2,2,2-trifluoroethoxy)-12,17-dioxa-2,4,6,8,21-pentazatricyclo[21.2.2.13,7]octacosa-1(25),3,5,7(28),23,26-hexaen-22-one?
3-[4-(3-aminopropoxy)butoxy]propan-1-amine;4-[[6-[3-[4-(3-aminopropoxy)butoxy]propylamino]-2-methylsulfanylpyrimidin-4-yl]amino]benzoic acid;tert-butyl 4-aminobenzoate;tert-butyl 4-[[6-[3-[4-(3-aminopropoxy)butoxy]propylamino]-2-methylsulfanylpyrimidin-4-yl]amino]benzoate;tert-butyl 4-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]benzoate;4,6-dichloro-2-methylsulfanylpyrimidine;methane;5-methylsulfanyl-12,17-dioxa-2,4,6,8,21-pentazatricyclo[21.2.2.13,7]octacosa-1(25),3,5,7(28),23,26-hexaen-22-one;5-methylsulfonyl-12,17-dioxa-2,4,6,8,21-pentazatricyclo[21.2.2.13,7]octacosa-1(25),3,5,7(28),23,26-hexaen-22-one;5-(2,2,2-trifluoroethoxy)-12,17-dioxa-2,4,6,8,21-pentazatricyclo[21.2.2.13,7]octacosa-1(25),3,5,7(28),23,26-hexaen-22-one has a molecular weight of 3380.59 g/mol, XLogP of 29.49, 55 rotatable bonds, 20 hydrogen bond donors, and 60 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-aminopropoxy)butoxy]propan-1-amine;4-[[6-[3-[4-(3-aminopropoxy)butoxy]propylamino]-2-methylsulfanylpyrimidin-4-yl]amino]benzoic acid;tert-butyl 4-aminobenzoate;tert-butyl 4-[[6-[3-[4-(3-aminopropoxy)butoxy]propylamino]-2-methylsulfanylpyrimidin-4-yl]amino]benzoate;tert-butyl 4-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]benzoate;4,6-dichloro-2-methylsulfanylpyrimidine;methane;5-methylsulfanyl-12,17-dioxa-2,4,6,8,21-pentazatricyclo[21.2.2.13,7]octacosa-1(25),3,5,7(28),23,26-hexaen-22-one;5-methylsulfonyl-12,17-dioxa-2,4,6,8,21-pentazatricyclo[21.2.2.13,7]octacosa-1(25),3,5,7(28),23,26-hexaen-22-one;5-(2,2,2-trifluoroethoxy)-12,17-dioxa-2,4,6,8,21-pentazatricyclo[21.2.2.13,7]octacosa-1(25),3,5,7(28),23,26-hexaen-22-one is sourced from PubChem (CID 158220333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).