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

C133H166BClN28O19 — CID 161096927

About 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

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 (PubChem CID 161096927) has the molecular formula C133H166BClN28O19 and a molecular weight of 2507.23 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 161096927
• Molecular Formula: C133H166BClN28O19
• Molecular Weight: 2507.23 g/mol
• Exact Mass: 2505.27
• IUPAC Name: 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
• SMILES: CC(C)(C)OC(=O)N1CC[C@@H](N)C1.CC(C)(C)OC(=O)N1CC[C@@H](N2C(=O)Cc3c(N(Cc4ccccc4)Cc4ccccc4)ncnc32)C1.CC(C)(C)OC(=O)N1CC[C@@H](N2C(=O)Cc3c(N)ncnc32)C1.CC(C)(C)OC(=O)N1CC[C@@H](Nc2ncnc(N(Cc3ccccc3)Cc3ccccc3)c2N)C1.CC(C)(C)OC(=O)N1CC[C@@H](Nc2ncnc(N(Cc3ccccc3)Cc3ccccc3)c2[N+](=O)[O-])C1.CO.Cc1ccc(B(O)O)cc1.O=[N+]([O-])c1c(Cl)ncnc1N(Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C29H33N5O3.C27H32N6O4.C27H34N6O2.C18H15ClN4O2.C15H21N5O3.C9H18N2O2.C7H9BO2.CH4O/c1-29(2,3)37-28(36)32-15-14-23(19-32)34-25(35)16-24-26(30-20-31-27(24)34)33(17-21-10-6-4-7-11-21)18-22-12-8-5-9-13-22;1-27(2,3)37-26(34)31-15-14-22(18-31)30-24-23(33(35)36)25(29-19-28-24)32(16-20-10-6-4-7-11-20)17-21-12-8-5-9-13-21;1-27(2,3)35-26(34)32-15-14-22(18-32)31-24-23(28)25(30-19-29-24)33(16-20-10-6-4-7-11-20)17-21-12-8-5-9-13-21;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;1-15(2,3)23-14(22)19-5-4-9(7-19)20-11(21)6-10-12(16)17-8-18-13(10)20;1-9(2,3)13-8(12)11-5-4-7(10)6-11;1-6-2-4-7(5-3-6)8(9)10;1-2/h4-13,20,23H,14-19H2,1-3H3;4-13,19,22H,14-18H2,1-3H3,(H,28,29,30);4-13,19,22H,14-18,28H2,1-3H3,(H,29,30,31);1-10,13H,11-12H2;8-9H,4-7H2,1-3H3,(H2,16,17,18);7H,4-6,10H2,1-3H3;2-5,9-10H,1H3;2H,1H3/t23-;2*22-;;9-;7-;;/m111.11../s1
• InChIKey: UHXLVZJHFRHYTP-JCEHKHIHSA-N
• XLogP: 19.72
• TPSA: 579.27 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 38
• Rotatable Bonds: 29
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2507.23
LogP ≤ 5	19.72
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CC[C@@H](N)C1.CC(C)(C)OC(=O)N1CC[C@@H](N2C(=O)Cc3c(N(Cc4ccccc4)Cc4ccccc4)ncnc32)C1.CC(C)(C)OC(=O)N1CC[C@@H](N2C(=O)Cc3c(N)ncnc32)C1.CC(C)(C)OC(=O)N1CC[C@@H](Nc2ncnc(N(Cc3ccccc3)Cc3ccccc3)c2N)C1.CC(C)(C)OC(=O)N1CC[C@@H](Nc2ncnc(N(Cc3ccccc3)Cc3ccccc3)c2[N+](=O)[O-])C1.CO.Cc1ccc(B(O)O)cc1.O=[N+]([O-])c1c(Cl)ncnc1N(Cc1ccccc1)Cc1ccccc1.

What is the InChIKey of 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?

The InChIKey is UHXLVZJHFRHYTP-JCEHKHIHSA-N. The full InChI is InChI=1S/C29H33N5O3.C27H32N6O4.C27H34N6O2.C18H15ClN4O2.C15H21N5O3.C9H18N2O2.C7H9BO2.CH4O/c1-29(2,3)37-28(36)32-15-14-23(19-32)34-25(35)16-24-26(30-20-31-27(24)34)33(17-21-10-6-4-7-11-21)18-22-12-8-5-9-13-22;1-27(2,3)37-26(34)31-15-14-22(18-31)30-24-23(33(35)36)25(29-19-28-24)32(16-20-10-6-4-7-11-20)17-21-12-8-5-9-13-21;1-27(2,3)35-26(34)32-15-14-22(18-32)31-24-23(28)25(30-19-29-24)33(16-20-10-6-4-7-11-20)17-21-12-8-5-9-13-21;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;1-15(2,3)23-14(22)19-5-4-9(7-19)20-11(21)6-10-12(16)17-8-18-13(10)20;1-9(2,3)13-8(12)11-5-4-7(10)6-11;1-6-2-4-7(5-3-6)8(9)10;1-2/h4-13,20,23H,14-19H2,1-3H3;4-13,19,22H,14-18H2,1-3H3,(H,28,29,30);4-13,19,22H,14-18,28H2,1-3H3,(H,29,30,31);1-10,13H,11-12H2;8-9H,4-7H2,1-3H3,(H2,16,17,18);7H,4-6,10H2,1-3H3;2-5,9-10H,1H3;2H,1H3/t23-;2*22-;;9-;7-;;/m111.11../s1.

What are the key properties of 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?

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 has a molecular weight of 2507.23 g/mol, XLogP of 19.72, 29 rotatable bonds, 8 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 161096927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).