tert-butyl (3S)-3-[[[5-amino-4-[(3-iodo-2-methylphenyl)methylamino]pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl 3-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[[4-[(3-iodo-2-methylphenyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[[9-[(3-iodo-2-methylphenyl)methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;2-chloro-N-[(3-iodo-2-methylphenyl)methyl]-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;(3-iodo-2-methylphenyl)methanamine;9-[(3-iodo-2-methylphenyl)methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one

C119H151Cl3I6N34O16 — CID 162228034

IUPACtert-butyl (3S)-3-[[[5-amino-4-[(3-iodo-2-methylphenyl)methylamino]pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl 3-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[[4-[(3-iodo-2-methylphenyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[[9-[(3-iodo-2-methylphenyl)methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;2-chloro-N-[(3-iodo-2-methylphenyl)methyl]-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;(3-iodo-2-methylphenyl)methanamine;9-[(3-iodo-2-methylphenyl)methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one
SMILESCC(C)(C)OC(=O)N1CCC(CN)C1.Cc1c(I)cccc1CN.Cc1c(I)cccc1CNc1nc(Cl)ncc1[N+](=O)[O-].Cc1c(I)cccc1CNc1nc(NC[C@@H]2CCN(C(=O)OC(C)(C)C)C2)ncc1N.Cc1c(I)cccc1CNc1nc(NC[C@@H]2CCN(C(=O)OC(C)(C)C)C2)ncc1[N+](=O)[O-].Cc1c(I)cccc1Cn1c(=O)[nH]c2cnc(NC[C@@H]3CCN(C(=O)OC(C)(C)C)C3)nc21.Cc1c(I)cccc1Cn1c(=O)[nH]c2cnc(NC[C@@H]3CCNC3)nc21.O=[N+]([O-])c1cnc(Cl)nc1Cl
InChIInChI=1S/C23H29IN6O3.C22H29IN6O4.C22H31IN6O2.C18H21IN6O.C12H10ClIN4O2.C10H20N2O2.C8H10IN.C4HCl2N3O2/c1-14-16(6-5-7-17(14)24)13-30-19-18(27-21(30)31)11-26-20(28-19)25-10-15-8-9-29(12-15)22(32)33-23(2,3)4;1-14-16(6-5-7-17(14)23)11-24-19-18(29(31)32)12-26-20(27-19)25-10-15-8-9-28(13-15)21(30)33-22(2,3)4;1-14-16(6-5-7-17(14)23)11-25-19-18(24)12-27-20(28-19)26-10-15-8-9-29(13-15)21(30)31-22(2,3)4;1-11-13(3-2-4-14(11)19)10-25-16-15(23-18(25)26)9-22-17(24-16)21-8-12-5-6-20-7-12;1-7-8(3-2-4-9(7)14)5-15-11-10(18(19)20)6-16-12(13)17-11;1-10(2,3)14-9(13)12-5-4-8(6-11)7-12;1-6-7(5-10)3-2-4-8(6)9;5-3-2(9(10)11)1-7-4(6)8-3/h5-7,11,15H,8-10,12-13H2,1-4H3,(H,27,31)(H,25,26,28);5-7,12,15H,8-11,13H2,1-4H3,(H2,24,25,26,27);5-7,12,15H,8-11,13,24H2,1-4H3,(H2,25,26,27,28);2-4,9,12,20H,5-8,10H2,1H3,(H,23,26)(H,21,22,24);2-4,6H,5H2,1H3,(H,15,16,17);8H,4-7,11H2,1-3H3;2-4H,5,10H2,1H3;1H/t3*15-;12-;;;;/m0001..../s1
InChIKeyZVAGRDNBRMRLOW-ALGHAGDWSA-N
MW3181.52 g/mol
LogP23.20
Rot. Bonds30

About tert-butyl (3S)-3-[[[5-amino-4-[(3-iodo-2-methylphenyl)methylamino]pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl 3-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[[4-[(3-iodo-2-methylphenyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[[9-[(3-iodo-2-methylphenyl)methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;2-chloro-N-[(3-iodo-2-methylphenyl)methyl]-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;(3-iodo-2-methylphenyl)methanamine;9-[(3-iodo-2-methylphenyl)methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one

tert-butyl (3S)-3-[[[5-amino-4-[(3-iodo-2-methylphenyl)methylamino]pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl 3-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[[4-[(3-iodo-2-methylphenyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[[9-[(3-iodo-2-methylphenyl)methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;2-chloro-N-[(3-iodo-2-methylphenyl)methyl]-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;(3-iodo-2-methylphenyl)methanamine;9-[(3-iodo-2-methylphenyl)methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one (PubChem CID 162228034) has the molecular formula C119H151Cl3I6N34O16 and a molecular weight of 3181.52 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[[5-amino-4-[(3-iodo-2-methylphenyl)methylamino]pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl 3-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[[4-[(3-iodo-2-methylphenyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[[9-[(3-iodo-2-methylphenyl)methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;2-chloro-N-[(3-iodo-2-methylphenyl)methyl]-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;(3-iodo-2-methylphenyl)methanamine;9-[(3-iodo-2-methylphenyl)methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[[5-amino-4-[(3-iodo-2-methylphenyl)methylamino]pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl 3-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[[4-[(3-iodo-2-methylphenyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[[9-[(3-iodo-2-methylphenyl)methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;2-chloro-N-[(3-iodo-2-methylphenyl)methyl]-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;(3-iodo-2-methylphenyl)methanamine;9-[(3-iodo-2-methylphenyl)methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one
PubChem CID162228034
Molecular FormulaC119H151Cl3I6N34O16
Molecular Weight3181.52 g/mol
Exact Mass3178.54
IUPAC Nametert-butyl (3S)-3-[[[5-amino-4-[(3-iodo-2-methylphenyl)methylamino]pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl 3-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[[4-[(3-iodo-2-methylphenyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[[9-[(3-iodo-2-methylphenyl)methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;2-chloro-N-[(3-iodo-2-methylphenyl)methyl]-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;(3-iodo-2-methylphenyl)methanamine;9-[(3-iodo-2-methylphenyl)methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one
SMILESCC(C)(C)OC(=O)N1CCC(CN)C1.Cc1c(I)cccc1CN.Cc1c(I)cccc1CNc1nc(Cl)ncc1[N+](=O)[O-].Cc1c(I)cccc1CNc1nc(NC[C@@H]2CCN(C(=O)OC(C)(C)C)C2)ncc1N.Cc1c(I)cccc1CNc1nc(NC[C@@H]2CCN(C(=O)OC(C)(C)C)C2)ncc1[N+](=O)[O-].Cc1c(I)cccc1Cn1c(=O)[nH]c2cnc(NC[C@@H]3CCN(C(=O)OC(C)(C)C)C3)nc21.Cc1c(I)cccc1Cn1c(=O)[nH]c2cnc(NC[C@@H]3CCNC3)nc21.O=[N+]([O-])c1cnc(Cl)nc1Cl
InChIInChI=1S/C23H29IN6O3.C22H29IN6O4.C22H31IN6O2.C18H21IN6O.C12H10ClIN4O2.C10H20N2O2.C8H10IN.C4HCl2N3O2/c1-14-16(6-5-7-17(14)24)13-30-19-18(27-21(30)31)11-26-20(28-19)25-10-15-8-9-29(12-15)22(32)33-23(2,3)4;1-14-16(6-5-7-17(14)23)11-24-19-18(29(31)32)12-26-20(27-19)25-10-15-8-9-28(13-15)21(30)33-22(2,3)4;1-14-16(6-5-7-17(14)23)11-25-19-18(24)12-27-20(28-19)26-10-15-8-9-29(13-15)21(30)31-22(2,3)4;1-11-13(3-2-4-14(11)19)10-25-16-15(23-18(25)26)9-22-17(24-16)21-8-12-5-6-20-7-12;1-7-8(3-2-4-9(7)14)5-15-11-10(18(19)20)6-16-12(13)17-11;1-10(2,3)14-9(13)12-5-4-8(6-11)7-12;1-6-7(5-10)3-2-4-8(6)9;5-3-2(9(10)11)1-7-4(6)8-3/h5-7,11,15H,8-10,12-13H2,1-4H3,(H,27,31)(H,25,26,28);5-7,12,15H,8-11,13H2,1-4H3,(H2,24,25,26,27);5-7,12,15H,8-11,13,24H2,1-4H3,(H2,25,26,27,28);2-4,9,12,20H,5-8,10H2,1H3,(H,23,26)(H,21,22,24);2-4,6H,5H2,1H3,(H,15,16,17);8H,4-7,11H2,1-3H3;2-4H,5,10H2,1H3;1H/t3*15-;12-;;;;/m0001..../s1
InChIKeyZVAGRDNBRMRLOW-ALGHAGDWSA-N
XLogP23.20
TPSA652.14 Ų
H-Bond Donors13
H-Bond Acceptors41
Rotatable Bonds30
Heavy Atoms178
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003181.52
LogP ≤ 523.20
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

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

Analyze tert-butyl (3S)-3-[[[5-amino-4-[(3-iodo-2-methylphenyl)methylamino]pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl 3-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[[4-[(3-iodo-2-methylphenyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[[9-[(3-iodo-2-methylphenyl)methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;2-chloro-N-[(3-iodo-2-methylphenyl)methyl]-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;(3-iodo-2-methylphenyl)methanamine;9-[(3-iodo-2-methylphenyl)methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 5-amino-1,3-dihydroisoindole-2-carboxylate;tert-butyl 5-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]-1,3-dihydroisoindole-2-carboxylate;tert-butyl 5-nitro-1,3-dihydroisoindole-2-carboxylate;1-[(3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one;2,3-dihydro-1H-isoindole;1-[(3R)-3-[[2-(2,3-dihydro-1H-isoindol-5-ylamino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-(1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone;methane;methanol;nitric acid;2,2,2-trifluoro-1-(5-nitro-1,3-dihydroisoindol-2-yl)ethanone;iodide;hydrochloride
CID 161319180
Tert-butyl 4-[4-(4-aminophenyl)pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[4-[(2-chloro-5-nitropyrimidin-4-yl)amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[4-[[2-[(1-methylpyrazol-4-yl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate;2,4-dichloro-5-nitropyrimidine;1-methylpyrazol-4-amine
CID 157177654
tert-butyl (3S)-3-[[[5-amino-4-[(3-iodophenyl)methylamino]pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl 3-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[[4-[(3-iodophenyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[[9-[(3-iodophenyl)methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;carbanide;2-chloro-N-[(3-iodophenyl)methyl]-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;(3-iodophenyl)methanamine;9-[(3-iodophenyl)methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one;methanol;platinum
CID 157712663
2-chloro-4-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-5-nitropyrimidine;2-chloro-4-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]pyrimidin-5-amine;2-chloro-9-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-7H-purin-8-one;deuterio(iodo)methane;2,4-dichloro-5-nitropyrimidine;[4-(3,5-dimethylpyrazol-1-yl)phenyl]methanamine;9-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;(2-propan-2-ylphenyl)boronic acid;iodide
CID 157750726
9-benzyl-2-chloro-7-methylpurin-8-one;N-benzyl-2-chloro-5-nitropyrimidin-4-amine;9-benzyl-2-chloro-7H-purin-8-one;4-N-benzyl-2-chloropyrimidine-4,5-diamine;2,4-dichloro-5-nitropyrimidine
CID 160250244
2-[[4-(aminomethyl)cyclohexyl]methylamino]-9-[(2,5-dichlorophenyl)methyl]-7H-purin-8-one;tert-butyl N-[[4-(aminomethyl)cyclohexyl]methyl]carbamate;tert-butyl N-[[4-[[[9-[(2,5-dichlorophenyl)methyl]-8-oxo-7H-purin-2-yl]amino]methyl]cyclohexyl]methyl]carbamate;2-chloro-N-[(2,5-dichlorophenyl)methyl]-5-nitropyrimidin-4-amine;2-chloro-9-[(2,5-dichlorophenyl)methyl]-7H-purin-8-one;2-chloro-4-N-[(2,5-dichlorophenyl)methyl]pyrimidine-4,5-diamine;2,4-dichloro-5-nitropyrimidine;(2,5-dichlorophenyl)methanamine
CID 160268960
tert-butyl (3R)-3-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-(dibenzylamino)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;4,6-dichloro-5-nitropyrimidine
CID 160997887
tert-butyl (3R)-3-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-(dibenzylamino)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;methanol;(4-methylphenyl)boronic acid
CID 161096927
2-(3-aminopropylamino)-9-[(2,6-dichlorophenyl)methyl]-7H-purin-8-one;tert-butyl N-[3-[[5-amino-4-[(2,6-dichlorophenyl)methylamino]pyrimidin-2-yl]amino]propyl]carbamate;tert-butyl N-(3-aminopropyl)carbamate;tert-butyl N-[3-[[4-[(2,6-dichlorophenyl)methylamino]-5-nitropyrimidin-2-yl]amino]propyl]carbamate;tert-butyl N-[3-[[9-[(2,6-dichlorophenyl)methyl]-8-oxo-7H-purin-2-yl]amino]propyl]carbamate;2-chloro-N-[(2,6-dichlorophenyl)methyl]-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;(2,6-dichlorophenyl)methanamine
CID 161122404
tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl N-[4-[[5-amino-2-(6-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-8-oxo-7H-purin-9-yl]cyclohexyl]carbamate;3-(4-chloro-5-nitropyrimidin-2-yl)-6-fluoroimidazo[1,2-a]pyridine
CID 161187443
tert-butyl (3R)-3-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-(dibenzylamino)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;deuterioethane;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;methane;methanol;(4-methylphenyl)boronic acid
CID 161541075
2-chloro-5-nitro-N-[(1R)-1-phenylethyl]pyrimidin-4-amine;2-chloro-9-[(1R)-1-phenylethyl]-7H-purin-8-one;2-chloro-4-N-[(1R)-1-phenylethyl]pyrimidine-4,5-diamine;2-chloro-9-[(1R)-1-phenylethyl]-7-(2-trimethylsilylethoxymethyl)purin-8-one;2,4-dichloro-5-nitropyrimidine
CID 161705939

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[[5-amino-4-[(3-iodo-2-methylphenyl)methylamino]pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl 3-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[[4-[(3-iodo-2-methylphenyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[[9-[(3-iodo-2-methylphenyl)methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;2-chloro-N-[(3-iodo-2-methylphenyl)methyl]-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;(3-iodo-2-methylphenyl)methanamine;9-[(3-iodo-2-methylphenyl)methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one?
The IUPAC name of tert-butyl (3S)-3-[[[5-amino-4-[(3-iodo-2-methylphenyl)methylamino]pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl 3-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[[4-[(3-iodo-2-methylphenyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[[9-[(3-iodo-2-methylphenyl)methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;2-chloro-N-[(3-iodo-2-methylphenyl)methyl]-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;(3-iodo-2-methylphenyl)methanamine;9-[(3-iodo-2-methylphenyl)methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one (CID 162228034) is tert-butyl (3S)-3-[[[5-amino-4-[(3-iodo-2-methylphenyl)methylamino]pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl 3-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[[4-[(3-iodo-2-methylphenyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[[9-[(3-iodo-2-methylphenyl)methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;2-chloro-N-[(3-iodo-2-methylphenyl)methyl]-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;(3-iodo-2-methylphenyl)methanamine;9-[(3-iodo-2-methylphenyl)methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one.
What is the SMILES notation for tert-butyl (3S)-3-[[[5-amino-4-[(3-iodo-2-methylphenyl)methylamino]pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl 3-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[[4-[(3-iodo-2-methylphenyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[[9-[(3-iodo-2-methylphenyl)methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;2-chloro-N-[(3-iodo-2-methylphenyl)methyl]-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;(3-iodo-2-methylphenyl)methanamine;9-[(3-iodo-2-methylphenyl)methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one?
The canonical SMILES for tert-butyl (3S)-3-[[[5-amino-4-[(3-iodo-2-methylphenyl)methylamino]pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl 3-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[[4-[(3-iodo-2-methylphenyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[[9-[(3-iodo-2-methylphenyl)methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;2-chloro-N-[(3-iodo-2-methylphenyl)methyl]-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;(3-iodo-2-methylphenyl)methanamine;9-[(3-iodo-2-methylphenyl)methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one is CC(C)(C)OC(=O)N1CCC(CN)C1.Cc1c(I)cccc1CN.Cc1c(I)cccc1CNc1nc(Cl)ncc1[N+](=O)[O-].Cc1c(I)cccc1CNc1nc(NC[C@@H]2CCN(C(=O)OC(C)(C)C)C2)ncc1N.Cc1c(I)cccc1CNc1nc(NC[C@@H]2CCN(C(=O)OC(C)(C)C)C2)ncc1[N+](=O)[O-].Cc1c(I)cccc1Cn1c(=O)[nH]c2cnc(NC[C@@H]3CCN(C(=O)OC(C)(C)C)C3)nc21.Cc1c(I)cccc1Cn1c(=O)[nH]c2cnc(NC[C@@H]3CCNC3)nc21.O=[N+]([O-])c1cnc(Cl)nc1Cl.
What is the InChIKey of tert-butyl (3S)-3-[[[5-amino-4-[(3-iodo-2-methylphenyl)methylamino]pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl 3-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[[4-[(3-iodo-2-methylphenyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[[9-[(3-iodo-2-methylphenyl)methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;2-chloro-N-[(3-iodo-2-methylphenyl)methyl]-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;(3-iodo-2-methylphenyl)methanamine;9-[(3-iodo-2-methylphenyl)methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one?
The InChIKey is ZVAGRDNBRMRLOW-ALGHAGDWSA-N. The full InChI is InChI=1S/C23H29IN6O3.C22H29IN6O4.C22H31IN6O2.C18H21IN6O.C12H10ClIN4O2.C10H20N2O2.C8H10IN.C4HCl2N3O2/c1-14-16(6-5-7-17(14)24)13-30-19-18(27-21(30)31)11-26-20(28-19)25-10-15-8-9-29(12-15)22(32)33-23(2,3)4;1-14-16(6-5-7-17(14)23)11-24-19-18(29(31)32)12-26-20(27-19)25-10-15-8-9-28(13-15)21(30)33-22(2,3)4;1-14-16(6-5-7-17(14)23)11-25-19-18(24)12-27-20(28-19)26-10-15-8-9-29(13-15)21(30)31-22(2,3)4;1-11-13(3-2-4-14(11)19)10-25-16-15(23-18(25)26)9-22-17(24-16)21-8-12-5-6-20-7-12;1-7-8(3-2-4-9(7)14)5-15-11-10(18(19)20)6-16-12(13)17-11;1-10(2,3)14-9(13)12-5-4-8(6-11)7-12;1-6-7(5-10)3-2-4-8(6)9;5-3-2(9(10)11)1-7-4(6)8-3/h5-7,11,15H,8-10,12-13H2,1-4H3,(H,27,31)(H,25,26,28);5-7,12,15H,8-11,13H2,1-4H3,(H2,24,25,26,27);5-7,12,15H,8-11,13,24H2,1-4H3,(H2,25,26,27,28);2-4,9,12,20H,5-8,10H2,1H3,(H,23,26)(H,21,22,24);2-4,6H,5H2,1H3,(H,15,16,17);8H,4-7,11H2,1-3H3;2-4H,5,10H2,1H3;1H/t3*15-;12-;;;;/m0001..../s1.
What are the key properties of tert-butyl (3S)-3-[[[5-amino-4-[(3-iodo-2-methylphenyl)methylamino]pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl 3-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[[4-[(3-iodo-2-methylphenyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[[9-[(3-iodo-2-methylphenyl)methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;2-chloro-N-[(3-iodo-2-methylphenyl)methyl]-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;(3-iodo-2-methylphenyl)methanamine;9-[(3-iodo-2-methylphenyl)methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one?
tert-butyl (3S)-3-[[[5-amino-4-[(3-iodo-2-methylphenyl)methylamino]pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl 3-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[[4-[(3-iodo-2-methylphenyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[[9-[(3-iodo-2-methylphenyl)methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;2-chloro-N-[(3-iodo-2-methylphenyl)methyl]-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;(3-iodo-2-methylphenyl)methanamine;9-[(3-iodo-2-methylphenyl)methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one has a molecular weight of 3181.52 g/mol, XLogP of 23.20, 30 rotatable bonds, 13 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[[5-amino-4-[(3-iodo-2-methylphenyl)methylamino]pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl 3-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[[4-[(3-iodo-2-methylphenyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[[9-[(3-iodo-2-methylphenyl)methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;2-chloro-N-[(3-iodo-2-methylphenyl)methyl]-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;(3-iodo-2-methylphenyl)methanamine;9-[(3-iodo-2-methylphenyl)methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one is sourced from PubChem (CID 162228034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).