tert-butyl (3R)-4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-3-methylpiperazine-1-carboxylate;tert-butyl 4-[6-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-(4-thiophen-3-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-phenyl-2-pyridinyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)acetamide

C107H117N31O19S2 — CID 160785453

About tert-butyl (3R)-4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-3-methylpiperazine-1-carboxylate;tert-butyl 4-[6-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-(4-thiophen-3-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-phenyl-2-pyridinyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)acetamide

tert-butyl (3R)-4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-3-methylpiperazine-1-carboxylate;tert-butyl 4-[6-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-(4-thiophen-3-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-phenyl-2-pyridinyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)acetamide (PubChem CID 160785453) has the molecular formula C107H117N31O19S2 and a molecular weight of 2205.44 g/mol. Its IUPAC name is tert-butyl (3R)-4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-3-methylpiperazine-1-carboxylate;tert-butyl 4-[6-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-(4-thiophen-3-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-phenyl-2-pyridinyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)acetamide.

Molecular Properties

• Compound Name: tert-butyl (3R)-4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-3-methylpiperazine-1-carboxylate;tert-butyl 4-[6-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-(4-thiophen-3-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-phenyl-2-pyridinyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)acetamide
• PubChem CID: 160785453
• Molecular Formula: C107H117N31O19S2
• Molecular Weight: 2205.44 g/mol
• Exact Mass: 2203.86
• IUPAC Name: tert-butyl (3R)-4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-3-methylpiperazine-1-carboxylate;tert-butyl 4-[6-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-(4-thiophen-3-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-phenyl-2-pyridinyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)acetamide
• SMILES: CN(C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccc(-c2ccsc2)cc1.C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(-c3ccccc3)cn2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(-c3ccsc3)cc2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cn2)n(C)c1=O
• InChI: InChI=1S/C25H33N7O5.C23H30N8O5.C20H18N6O3.C20H19N5O3S.C19H17N5O3S/c1-16-13-30(24(36)37-25(2,3)4)11-12-32(16)18-9-7-17(8-10-18)27-19(33)14-31-15-26-21-20(31)22(34)29(6)23(35)28(21)5;1-23(2,3)36-22(35)30-10-8-29(9-11-30)15-6-7-16(24-12-15)26-17(32)13-31-14-25-19-18(31)20(33)28(5)21(34)27(19)4;1-24-18-17(19(28)25(2)20(24)29)26(12-22-18)11-16(27)23-15-9-8-14(10-21-15)13-6-4-3-5-7-13;1-22(15-6-4-13(5-7-15)14-8-9-29-11-14)16(26)10-25-12-21-18-17(25)19(27)24(3)20(28)23(18)2;1-22-17-16(18(26)23(2)19(22)27)24(11-20-17)9-15(25)21-14-5-3-12(4-6-14)13-7-8-28-10-13/h7-10,15-16H,11-14H2,1-6H3,(H,27,33);6-7,12,14H,8-11,13H2,1-5H3,(H,24,26,32);3-10,12H,11H2,1-2H3,(H,21,23,27);4-9,11-12H,10H2,1-3H3;3-8,10-11H,9H2,1-2H3,(H,21,25)/t16-;;;;/m1..../s1
• InChIKey: SBDJHWXXIOGCAV-XIYRCBLHSA-N
• XLogP: 6.80
• TPSA: 537.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 45
• Rotatable Bonds: 20
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2205.44
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	45

Frequently Asked Questions

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

The IUPAC name of tert-butyl (3R)-4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-3-methylpiperazine-1-carboxylate;tert-butyl 4-[6-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-(4-thiophen-3-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-phenyl-2-pyridinyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)acetamide (CID 160785453) is tert-butyl (3R)-4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-3-methylpiperazine-1-carboxylate;tert-butyl 4-[6-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-(4-thiophen-3-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-phenyl-2-pyridinyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)acetamide.

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

The canonical SMILES for tert-butyl (3R)-4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-3-methylpiperazine-1-carboxylate;tert-butyl 4-[6-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-(4-thiophen-3-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-phenyl-2-pyridinyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)acetamide is CN(C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccc(-c2ccsc2)cc1.C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(-c3ccccc3)cn2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(-c3ccsc3)cc2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cn2)n(C)c1=O.

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

The InChIKey is SBDJHWXXIOGCAV-XIYRCBLHSA-N. The full InChI is InChI=1S/C25H33N7O5.C23H30N8O5.C20H18N6O3.C20H19N5O3S.C19H17N5O3S/c1-16-13-30(24(36)37-25(2,3)4)11-12-32(16)18-9-7-17(8-10-18)27-19(33)14-31-15-26-21-20(31)22(34)29(6)23(35)28(21)5;1-23(2,3)36-22(35)30-10-8-29(9-11-30)15-6-7-16(24-12-15)26-17(32)13-31-14-25-19-18(31)20(33)28(5)21(34)27(19)4;1-24-18-17(19(28)25(2)20(24)29)26(12-22-18)11-16(27)23-15-9-8-14(10-21-15)13-6-4-3-5-7-13;1-22(15-6-4-13(5-7-15)14-8-9-29-11-14)16(26)10-25-12-21-18-17(25)19(27)24(3)20(28)23(18)2;1-22-17-16(18(26)23(2)19(22)27)24(11-20-17)9-15(25)21-14-5-3-12(4-6-14)13-7-8-28-10-13/h7-10,15-16H,11-14H2,1-6H3,(H,27,33);6-7,12,14H,8-11,13H2,1-5H3,(H,24,26,32);3-10,12H,11H2,1-2H3,(H,21,23,27);4-9,11-12H,10H2,1-3H3;3-8,10-11H,9H2,1-2H3,(H,21,25)/t16-;;;;/m1..../s1.

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

tert-butyl (3R)-4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-3-methylpiperazine-1-carboxylate;tert-butyl 4-[6-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-(4-thiophen-3-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-phenyl-2-pyridinyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)acetamide has a molecular weight of 2205.44 g/mol, XLogP of 6.80, 20 rotatable bonds, 4 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-3-methylpiperazine-1-carboxylate;tert-butyl 4-[6-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-(4-thiophen-3-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-phenyl-2-pyridinyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)acetamide is sourced from PubChem (CID 160785453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).