tert-butyl 4-[[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl]piperidine-1-carboxylate;tert-butyl 4-[[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;tert-butyl 4-[[4-(dibenzylamino)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate;deuterioethane;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;methane;methanol;(4-methylphenyl)boronic acid;2,2,2-trifluoroacetaldehyde

C176H229BClF3N34O24 — CID 158809815

IUPACtert-butyl 4-[[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl]piperidine-1-carboxylate;tert-butyl 4-[[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;tert-butyl 4-[[4-(dibenzylamino)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate;deuterioethane;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;methane;methanol;(4-methylphenyl)boronic acid;2,2,2-trifluoroacetaldehyde
SMILESC.CC(C)(C)OC(=O)N1CCC(CN)CC1.CC(C)(C)OC(=O)N1CCC(CN2C(=O)Cc3c(N(Cc4ccccc4)Cc4ccccc4)ncnc32)CC1.CC(C)(C)OC(=O)N1CCC(CN2C(=O)Cc3c(N)ncnc32)CC1.CC(C)(C)OC(=O)N1CCC(CNc2ncnc(N(Cc3ccccc3)Cc3ccccc3)c2N)CC1.CC(C)(C)OC(=O)N1CCC(CNc2ncnc(N(Cc3ccccc3)Cc3ccccc3)c2[N+](=O)[O-])CC1.CC(C)(C)OC(=O)N1CCC(Cn2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1.CO.Cc1ccc(B(O)O)cc1.O=CC(F)(F)F.O=[N+]([O-])c1c(Cl)ncnc1N(Cc1ccccc1)Cc1ccccc1.[2H]CC
InChIInChI=1S/C31H37N5O3.C29H36N6O4.C29H38N6O2.C28H32N6O4.C18H15ClN4O2.C17H25N5O3.C11H22N2O2.C7H9BO2.C2HF3O.C2H6.CH4O.CH4/c1-31(2,3)39-30(38)34-16-14-25(15-17-34)21-36-27(37)18-26-28(32-22-33-29(26)36)35(19-23-10-6-4-7-11-23)20-24-12-8-5-9-13-24;1-29(2,3)39-28(36)33-16-14-22(15-17-33)18-30-26-25(35(37)38)27(32-21-31-26)34(19-23-10-6-4-7-11-23)20-24-12-8-5-9-13-24;1-29(2,3)37-28(36)34-16-14-22(15-17-34)18-31-26-25(30)27(33-21-32-26)35(19-23-10-6-4-7-11-23)20-24-12-8-5-9-13-24;1-28(2,3)38-27(36)32-15-13-19(14-16-32)17-33-25-23(24(29)30-18-31-25)34(26(33)35)20-9-11-22(12-10-20)37-21-7-5-4-6-8-21;19-17-16(23(24)25)18(21-13-20-17)22(11-14-7-3-1-4-8-14)12-15-9-5-2-6-10-15;1-17(2,3)25-16(24)21-6-4-11(5-7-21)9-22-13(23)8-12-14(18)19-10-20-15(12)22;1-11(2,3)15-10(14)13-6-4-9(8-12)5-7-13;1-6-2-4-7(5-3-6)8(9)10;3-2(4,5)1-6;2*1-2;/h4-13,22,25H,14-21H2,1-3H3;4-13,21-22H,14-20H2,1-3H3,(H,30,31,32);4-13,21-22H,14-20,30H2,1-3H3,(H,31,32,33);4-12,18-19H,13-17H2,1-3H3,(H2,29,30,31);1-10,13H,11-12H2;10-11H,4-9H2,1-3H3,(H2,18,19,20);9H,4-8,12H2,1-3H3;2-5,9-10H,1H3;1H;1-2H3;2H,1H3;1H4/i;;;;;;;;;1D;;
InChIKeyIUNOTDYPFYSHIW-RBDUOZFWSA-N
MW3309.25 g/mol
LogP29.92
Rot. Bonds39

About tert-butyl 4-[[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl]piperidine-1-carboxylate;tert-butyl 4-[[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;tert-butyl 4-[[4-(dibenzylamino)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate;deuterioethane;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;methane;methanol;(4-methylphenyl)boronic acid;2,2,2-trifluoroacetaldehyde

tert-butyl 4-[[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl]piperidine-1-carboxylate;tert-butyl 4-[[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;tert-butyl 4-[[4-(dibenzylamino)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate;deuterioethane;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;methane;methanol;(4-methylphenyl)boronic acid;2,2,2-trifluoroacetaldehyde (PubChem CID 158809815) has the molecular formula C176H229BClF3N34O24 and a molecular weight of 3309.25 g/mol. Its IUPAC name is tert-butyl 4-[[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl]piperidine-1-carboxylate;tert-butyl 4-[[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;tert-butyl 4-[[4-(dibenzylamino)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate;deuterioethane;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;methane;methanol;(4-methylphenyl)boronic acid;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Nametert-butyl 4-[[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl]piperidine-1-carboxylate;tert-butyl 4-[[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;tert-butyl 4-[[4-(dibenzylamino)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate;deuterioethane;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;methane;methanol;(4-methylphenyl)boronic acid;2,2,2-trifluoroacetaldehyde
PubChem CID158809815
Molecular FormulaC176H229BClF3N34O24
Molecular Weight3309.25 g/mol
Exact Mass3306.75
IUPAC Nametert-butyl 4-[[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl]piperidine-1-carboxylate;tert-butyl 4-[[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;tert-butyl 4-[[4-(dibenzylamino)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate;deuterioethane;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;methane;methanol;(4-methylphenyl)boronic acid;2,2,2-trifluoroacetaldehyde
SMILESC.CC(C)(C)OC(=O)N1CCC(CN)CC1.CC(C)(C)OC(=O)N1CCC(CN2C(=O)Cc3c(N(Cc4ccccc4)Cc4ccccc4)ncnc32)CC1.CC(C)(C)OC(=O)N1CCC(CN2C(=O)Cc3c(N)ncnc32)CC1.CC(C)(C)OC(=O)N1CCC(CNc2ncnc(N(Cc3ccccc3)Cc3ccccc3)c2N)CC1.CC(C)(C)OC(=O)N1CCC(CNc2ncnc(N(Cc3ccccc3)Cc3ccccc3)c2[N+](=O)[O-])CC1.CC(C)(C)OC(=O)N1CCC(Cn2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1.CO.Cc1ccc(B(O)O)cc1.O=CC(F)(F)F.O=[N+]([O-])c1c(Cl)ncnc1N(Cc1ccccc1)Cc1ccccc1.[2H]CC
InChIInChI=1S/C31H37N5O3.C29H36N6O4.C29H38N6O2.C28H32N6O4.C18H15ClN4O2.C17H25N5O3.C11H22N2O2.C7H9BO2.C2HF3O.C2H6.CH4O.CH4/c1-31(2,3)39-30(38)34-16-14-25(15-17-34)21-36-27(37)18-26-28(32-22-33-29(26)36)35(19-23-10-6-4-7-11-23)20-24-12-8-5-9-13-24;1-29(2,3)39-28(36)33-16-14-22(15-17-33)18-30-26-25(35(37)38)27(32-21-31-26)34(19-23-10-6-4-7-11-23)20-24-12-8-5-9-13-24;1-29(2,3)37-28(36)34-16-14-22(15-17-34)18-31-26-25(30)27(33-21-32-26)35(19-23-10-6-4-7-11-23)20-24-12-8-5-9-13-24;1-28(2,3)38-27(36)32-15-13-19(14-16-32)17-33-25-23(24(29)30-18-31-25)34(26(33)35)20-9-11-22(12-10-20)37-21-7-5-4-6-8-21;19-17-16(23(24)25)18(21-13-20-17)22(11-14-7-3-1-4-8-14)12-15-9-5-2-6-10-15;1-17(2,3)25-16(24)21-6-4-11(5-7-21)9-22-13(23)8-12-14(18)19-10-20-15(12)22;1-11(2,3)15-10(14)13-6-4-9(8-12)5-7-13;1-6-2-4-7(5-3-6)8(9)10;3-2(4,5)1-6;2*1-2;/h4-13,22,25H,14-21H2,1-3H3;4-13,21-22H,14-20H2,1-3H3,(H,30,31,32);4-13,21-22H,14-20,30H2,1-3H3,(H,31,32,33);4-12,18-19H,13-17H2,1-3H3,(H2,29,30,31);1-10,13H,11-12H2;10-11H,4-9H2,1-3H3,(H2,18,19,20);9H,4-8,12H2,1-3H3;2-5,9-10H,1H3;1H;1-2H3;2H,1H3;1H4/i;;;;;;;;;1D;;
InChIKeyIUNOTDYPFYSHIW-RBDUOZFWSA-N
XLogP29.92
TPSA713.84 Ų
H-Bond Donors9
H-Bond Acceptors48
Rotatable Bonds39
Heavy Atoms239
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003309.25
LogP ≤ 529.92
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1048

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 4-[[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl]piperidine-1-carboxylate;tert-butyl 4-[[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;tert-butyl 4-[[4-(dibenzylamino)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate;deuterioethane;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;methane;methanol;(4-methylphenyl)boronic acid;2,2,2-trifluoroacetaldehyde with MolForge

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Related Compounds

6-amino-9-[4-(methylamino)phenyl]-7-(4-phenoxyphenyl)purin-8-one;(E)-N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;tert-butyl N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methylcarbamate;tert-butyl N-[4-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-N-methylcarbamate;(E)-4-(dimethylamino)but-2-enoyl chloride;(4-methylphenyl)boronic acid;2,2,2-trifluoroacetaldehyde
CID 159796053
6-amino-9-(3-aminophenyl)-7-(4-phenoxyphenyl)purin-8-one;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-(dimethylamino)but-2-enamide;tert-butyl N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]carbamate;tert-butyl N-[3-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl]carbamate;(E)-4-(dimethylamino)but-2-enoyl chloride;(4-methylphenyl)boronic acid
CID 157490710
tert-butyl N-[3-[[5-amino-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]carbamate;tert-butyl N-(3-aminophenyl)carbamate;tert-butyl N-[3-[(2-chloro-5-nitropyrimidin-4-yl)amino]phenyl]carbamate;tert-butyl N-[3-[[2-[4-(2-methoxyethoxy)anilino]-5-nitropyrimidin-4-yl]amino]phenyl]carbamate;tert-butyl N-[3-[2-[4-(2-methoxyethoxy)anilino]-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]carbamate;2,4-dichloro-5-nitropyrimidine
CID 157548324
tert-butyl 4-[[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl]piperidine-1-carboxylate;tert-butyl 4-[[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;tert-butyl 4-[[4-(dibenzylamino)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;methanol;(4-methylphenyl)boronic acid
CID 157738147
CID 157998006
CID 157998006
6-amino-9-(2-azaspiro[3.3]heptan-6-yl)-7-(4-phenoxyphenyl)purin-8-one;tert-butyl 6-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-[4-(dibenzylamino)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]-2-azaspiro[3.3]heptane-2-carboxylate;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine
CID 158100088
2-amino-4-nitrophenol;tert-butyl 6-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl 6-amino-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl 6-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl 6-[4-(dibenzylamino)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 6-nitro-2,3-dihydro-1,4-benzoxazine-4-carboxylate;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;1,2-dibromoethane;6-nitro-3,4-dihydro-2H-1,4-benzoxazine
CID 158753907
6-amino-9-[4-(methylamino)phenyl]-7-(4-phenoxyphenyl)purin-8-one;(E)-N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;tert-butyl N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methylcarbamate;tert-butyl N-[4-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-N-methylcarbamate;(E)-4-(dimethylamino)but-2-enoyl chloride;(4-methylphenyl)boronic acid
CID 159692468
tert-butyl N-[3-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]-5-methoxyphenyl]carbamate;tert-butyl N-(3-amino-5-methoxyphenyl)carbamate;tert-butyl N-[3-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]-5-methoxyphenyl]carbamate;tert-butyl N-[3-[4-(dibenzylamino)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]-5-methoxyphenyl]carbamate;tert-butyl N-(3-methoxy-5-nitrophenyl)carbamate;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine
CID 160417353
CID 162153117
CID 162153117

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl]piperidine-1-carboxylate;tert-butyl 4-[[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;tert-butyl 4-[[4-(dibenzylamino)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate;deuterioethane;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;methane;methanol;(4-methylphenyl)boronic acid;2,2,2-trifluoroacetaldehyde?
The IUPAC name of tert-butyl 4-[[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl]piperidine-1-carboxylate;tert-butyl 4-[[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;tert-butyl 4-[[4-(dibenzylamino)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate;deuterioethane;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;methane;methanol;(4-methylphenyl)boronic acid;2,2,2-trifluoroacetaldehyde (CID 158809815) is tert-butyl 4-[[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl]piperidine-1-carboxylate;tert-butyl 4-[[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;tert-butyl 4-[[4-(dibenzylamino)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate;deuterioethane;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;methane;methanol;(4-methylphenyl)boronic acid;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for tert-butyl 4-[[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl]piperidine-1-carboxylate;tert-butyl 4-[[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;tert-butyl 4-[[4-(dibenzylamino)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate;deuterioethane;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;methane;methanol;(4-methylphenyl)boronic acid;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for tert-butyl 4-[[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl]piperidine-1-carboxylate;tert-butyl 4-[[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;tert-butyl 4-[[4-(dibenzylamino)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate;deuterioethane;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;methane;methanol;(4-methylphenyl)boronic acid;2,2,2-trifluoroacetaldehyde is C.CC(C)(C)OC(=O)N1CCC(CN)CC1.CC(C)(C)OC(=O)N1CCC(CN2C(=O)Cc3c(N(Cc4ccccc4)Cc4ccccc4)ncnc32)CC1.CC(C)(C)OC(=O)N1CCC(CN2C(=O)Cc3c(N)ncnc32)CC1.CC(C)(C)OC(=O)N1CCC(CNc2ncnc(N(Cc3ccccc3)Cc3ccccc3)c2N)CC1.CC(C)(C)OC(=O)N1CCC(CNc2ncnc(N(Cc3ccccc3)Cc3ccccc3)c2[N+](=O)[O-])CC1.CC(C)(C)OC(=O)N1CCC(Cn2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1.CO.Cc1ccc(B(O)O)cc1.O=CC(F)(F)F.O=[N+]([O-])c1c(Cl)ncnc1N(Cc1ccccc1)Cc1ccccc1.[2H]CC.
What is the InChIKey of tert-butyl 4-[[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl]piperidine-1-carboxylate;tert-butyl 4-[[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;tert-butyl 4-[[4-(dibenzylamino)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate;deuterioethane;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;methane;methanol;(4-methylphenyl)boronic acid;2,2,2-trifluoroacetaldehyde?
The InChIKey is IUNOTDYPFYSHIW-RBDUOZFWSA-N. The full InChI is InChI=1S/C31H37N5O3.C29H36N6O4.C29H38N6O2.C28H32N6O4.C18H15ClN4O2.C17H25N5O3.C11H22N2O2.C7H9BO2.C2HF3O.C2H6.CH4O.CH4/c1-31(2,3)39-30(38)34-16-14-25(15-17-34)21-36-27(37)18-26-28(32-22-33-29(26)36)35(19-23-10-6-4-7-11-23)20-24-12-8-5-9-13-24;1-29(2,3)39-28(36)33-16-14-22(15-17-33)18-30-26-25(35(37)38)27(32-21-31-26)34(19-23-10-6-4-7-11-23)20-24-12-8-5-9-13-24;1-29(2,3)37-28(36)34-16-14-22(15-17-34)18-31-26-25(30)27(33-21-32-26)35(19-23-10-6-4-7-11-23)20-24-12-8-5-9-13-24;1-28(2,3)38-27(36)32-15-13-19(14-16-32)17-33-25-23(24(29)30-18-31-25)34(26(33)35)20-9-11-22(12-10-20)37-21-7-5-4-6-8-21;19-17-16(23(24)25)18(21-13-20-17)22(11-14-7-3-1-4-8-14)12-15-9-5-2-6-10-15;1-17(2,3)25-16(24)21-6-4-11(5-7-21)9-22-13(23)8-12-14(18)19-10-20-15(12)22;1-11(2,3)15-10(14)13-6-4-9(8-12)5-7-13;1-6-2-4-7(5-3-6)8(9)10;3-2(4,5)1-6;2*1-2;/h4-13,22,25H,14-21H2,1-3H3;4-13,21-22H,14-20H2,1-3H3,(H,30,31,32);4-13,21-22H,14-20,30H2,1-3H3,(H,31,32,33);4-12,18-19H,13-17H2,1-3H3,(H2,29,30,31);1-10,13H,11-12H2;10-11H,4-9H2,1-3H3,(H2,18,19,20);9H,4-8,12H2,1-3H3;2-5,9-10H,1H3;1H;1-2H3;2H,1H3;1H4/i;;;;;;;;;1D;;.
What are the key properties of tert-butyl 4-[[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl]piperidine-1-carboxylate;tert-butyl 4-[[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;tert-butyl 4-[[4-(dibenzylamino)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate;deuterioethane;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;methane;methanol;(4-methylphenyl)boronic acid;2,2,2-trifluoroacetaldehyde?
tert-butyl 4-[[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl]piperidine-1-carboxylate;tert-butyl 4-[[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;tert-butyl 4-[[4-(dibenzylamino)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate;deuterioethane;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;methane;methanol;(4-methylphenyl)boronic acid;2,2,2-trifluoroacetaldehyde has a molecular weight of 3309.25 g/mol, XLogP of 29.92, 39 rotatable bonds, 9 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl]piperidine-1-carboxylate;tert-butyl 4-[[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;tert-butyl 4-[[4-(dibenzylamino)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate;deuterioethane;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;methane;methanol;(4-methylphenyl)boronic acid;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158809815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).