tert-butyl 4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoylamino]phenyl]piperazine-1-carboxylate;N-[5-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,3-oxazol-2-yl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-pyridin-2-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-pyridin-3-ylphenyl)acetamide

C132H143ClN40O23 — CID 160890803

About tert-butyl 4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoylamino]phenyl]piperazine-1-carboxylate;N-[5-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,3-oxazol-2-yl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-pyridin-2-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-pyridin-3-ylphenyl)acetamide

tert-butyl 4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoylamino]phenyl]piperazine-1-carboxylate;N-[5-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,3-oxazol-2-yl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-pyridin-2-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-pyridin-3-ylphenyl)acetamide (PubChem CID 160890803) has the molecular formula C132H143ClN40O23 and a molecular weight of 2693.31 g/mol. Its IUPAC name is tert-butyl 4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoylamino]phenyl]piperazine-1-carboxylate;N-[5-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,3-oxazol-2-yl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-pyridin-2-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-pyridin-3-ylphenyl)acetamide.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoylamino]phenyl]piperazine-1-carboxylate;N-[5-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,3-oxazol-2-yl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-pyridin-2-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-pyridin-3-ylphenyl)acetamide
• PubChem CID: 160890803
• Molecular Formula: C132H143ClN40O23
• Molecular Weight: 2693.31 g/mol
• Exact Mass: 2691.09
• IUPAC Name: tert-butyl 4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoylamino]phenyl]piperazine-1-carboxylate;N-[5-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,3-oxazol-2-yl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-pyridin-2-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-pyridin-3-ylphenyl)acetamide
• SMILES: CC(C(=O)Nc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1)n1cnc2c1c(=O)n(C)c(=O)n2C.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(-c3ccccn3)cc2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(-c3cccnc3)cc2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(-c3ncco3)cc2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(N3CCN(Cc4cccc(Cl)c4)CC3)cn2)n(C)c1=O
• InChI: InChI=1S/C25H27ClN8O3.C25H33N7O5.C24H31N7O5.2C20H18N6O3.C18H16N6O4/c1-30-23-22(24(36)31(2)25(30)37)34(16-28-23)15-21(35)29-20-7-6-19(13-27-20)33-10-8-32(9-11-33)14-17-4-3-5-18(26)12-17;1-16(32-15-26-20-19(32)22(34)29(6)23(35)28(20)5)21(33)27-17-7-9-18(10-8-17)30-11-13-31(14-12-30)24(36)37-25(2,3)4;1-24(2,3)36-23(35)30-12-10-29(11-13-30)17-8-6-16(7-9-17)26-18(32)14-31-15-25-20-19(31)21(33)28(5)22(34)27(20)4;1-24-18-17(19(28)25(2)20(24)29)26(12-22-18)11-16(27)23-15-7-5-13(6-8-15)14-4-3-9-21-10-14;1-24-18-17(19(28)25(2)20(24)29)26(12-22-18)11-16(27)23-14-8-6-13(7-9-14)15-5-3-4-10-21-15;1-22-15-14(17(26)23(2)18(22)27)24(10-20-15)9-13(25)21-12-5-3-11(4-6-12)16-19-7-8-28-16/h3-7,12-13,16H,8-11,14-15H2,1-2H3,(H,27,29,35);7-10,15-16H,11-14H2,1-6H3,(H,27,33);6-9,15H,10-14H2,1-5H3,(H,26,32);2*3-10,12H,11H2,1-2H3,(H,23,27);3-8,10H,9H2,1-2H3,(H,21,25)
• InChIKey: SOFYRFQJOHAZHT-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 682.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 55
• Rotatable Bonds: 26
• Heavy Atoms: 196
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2693.31
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	55

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoylamino]phenyl]piperazine-1-carboxylate;N-[5-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,3-oxazol-2-yl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-pyridin-2-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-pyridin-3-ylphenyl)acetamide?

The IUPAC name of tert-butyl 4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoylamino]phenyl]piperazine-1-carboxylate;N-[5-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,3-oxazol-2-yl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-pyridin-2-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-pyridin-3-ylphenyl)acetamide (CID 160890803) is tert-butyl 4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoylamino]phenyl]piperazine-1-carboxylate;N-[5-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,3-oxazol-2-yl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-pyridin-2-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-pyridin-3-ylphenyl)acetamide.

What is the SMILES notation for tert-butyl 4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoylamino]phenyl]piperazine-1-carboxylate;N-[5-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,3-oxazol-2-yl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-pyridin-2-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-pyridin-3-ylphenyl)acetamide?

The canonical SMILES for tert-butyl 4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoylamino]phenyl]piperazine-1-carboxylate;N-[5-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,3-oxazol-2-yl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-pyridin-2-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-pyridin-3-ylphenyl)acetamide is CC(C(=O)Nc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1)n1cnc2c1c(=O)n(C)c(=O)n2C.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(-c3ccccn3)cc2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(-c3cccnc3)cc2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(-c3ncco3)cc2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(N3CCN(Cc4cccc(Cl)c4)CC3)cn2)n(C)c1=O.

What is the InChIKey of tert-butyl 4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoylamino]phenyl]piperazine-1-carboxylate;N-[5-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,3-oxazol-2-yl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-pyridin-2-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-pyridin-3-ylphenyl)acetamide?

The InChIKey is SOFYRFQJOHAZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN8O3.C25H33N7O5.C24H31N7O5.2C20H18N6O3.C18H16N6O4/c1-30-23-22(24(36)31(2)25(30)37)34(16-28-23)15-21(35)29-20-7-6-19(13-27-20)33-10-8-32(9-11-33)14-17-4-3-5-18(26)12-17;1-16(32-15-26-20-19(32)22(34)29(6)23(35)28(20)5)21(33)27-17-7-9-18(10-8-17)30-11-13-31(14-12-30)24(36)37-25(2,3)4;1-24(2,3)36-23(35)30-12-10-29(11-13-30)17-8-6-16(7-9-17)26-18(32)14-31-15-25-20-19(31)21(33)28(5)22(34)27(20)4;1-24-18-17(19(28)25(2)20(24)29)26(12-22-18)11-16(27)23-15-7-5-13(6-8-15)14-4-3-9-21-10-14;1-24-18-17(19(28)25(2)20(24)29)26(12-22-18)11-16(27)23-14-8-6-13(7-9-14)15-5-3-4-10-21-15;1-22-15-14(17(26)23(2)18(22)27)24(10-20-15)9-13(25)21-12-5-3-11(4-6-12)16-19-7-8-28-16/h3-7,12-13,16H,8-11,14-15H2,1-2H3,(H,27,29,35);7-10,15-16H,11-14H2,1-6H3,(H,27,33);6-9,15H,10-14H2,1-5H3,(H,26,32);2*3-10,12H,11H2,1-2H3,(H,23,27);3-8,10H,9H2,1-2H3,(H,21,25).

What are the key properties of tert-butyl 4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoylamino]phenyl]piperazine-1-carboxylate;N-[5-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,3-oxazol-2-yl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-pyridin-2-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-pyridin-3-ylphenyl)acetamide?

tert-butyl 4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoylamino]phenyl]piperazine-1-carboxylate;N-[5-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,3-oxazol-2-yl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-pyridin-2-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-pyridin-3-ylphenyl)acetamide has a molecular weight of 2693.31 g/mol, XLogP of 7.26, 26 rotatable bonds, 6 hydrogen bond donors, and 55 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoylamino]phenyl]piperazine-1-carboxylate;N-[5-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,3-oxazol-2-yl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-pyridin-2-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-pyridin-3-ylphenyl)acetamide is sourced from PubChem (CID 160890803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).