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-[(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

C143H186BClN28O19 — CID 157303395

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-[(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

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-[(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 (PubChem CID 157303395) has the molecular formula C143H186BClN28O19 and a molecular weight of 2647.50 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-[(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.

Molecular Properties

• Compound Name: 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-[(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
• PubChem CID: 157303395
• Molecular Formula: C143H186BClN28O19
• Molecular Weight: 2647.50 g/mol
• Exact Mass: 2645.42
• IUPAC Name: 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-[(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
• SMILES: 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.CO.Cc1ccc(B(O)O)cc1.O=[N+]([O-])c1c(Cl)ncnc1N(Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C31H37N5O3.C29H36N6O4.C29H38N6O2.C18H15ClN4O2.C17H25N5O3.C11H22N2O2.C7H9BO2.CH4O/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;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;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);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;2H,1H3
• InChIKey: BCDXUKOALBAFCS-UHFFFAOYSA-N
• XLogP: 22.91
• TPSA: 579.27 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 38
• Rotatable Bonds: 34
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2647.50
LogP ≤ 5	22.91
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 4-[[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;tert-butyl 4-(aminomethyl)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?

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-[(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 157303395) 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-[(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.

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-[(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?

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-[(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 is 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.CO.Cc1ccc(B(O)O)cc1.O=[N+]([O-])c1c(Cl)ncnc1N(Cc1ccccc1)Cc1ccccc1.

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-[(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?

The InChIKey is BCDXUKOALBAFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O3.C29H36N6O4.C29H38N6O2.C18H15ClN4O2.C17H25N5O3.C11H22N2O2.C7H9BO2.CH4O/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;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;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);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;2H,1H3.

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-[(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?

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-[(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 has a molecular weight of 2647.50 g/mol, XLogP of 22.91, 34 rotatable bonds, 8 hydrogen bond donors, and 38 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-[(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 is sourced from PubChem (CID 157303395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).