tert-butyl (3R)-4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-3-methylpiperazine-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

C109H120N30O19S2 — CID 158510417

About tert-butyl (3R)-4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-3-methylpiperazine-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 (3S)-4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-3-methylpiperazine-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 158510417) has the molecular formula C109H120N30O19S2 and a molecular weight of 2218.48 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 (3S)-4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-3-methylpiperazine-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 (3S)-4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-3-methylpiperazine-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: 158510417
• Molecular Formula: C109H120N30O19S2
• Molecular Weight: 2218.48 g/mol
• Exact Mass: 2216.88
• 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 (3S)-4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-3-methylpiperazine-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.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
• InChI: InChI=1S/2C25H33N7O5.C20H18N6O3.C20H19N5O3S.C19H17N5O3S/c2*1-16-13-30(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;1-24-18-17(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/h2*7-10,15-16H,11-14H2,1-6H3,(H,27,33);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)/t2*16-;;;/m10.../s1
• InChIKey: HKZDTKFIIKXJEK-UVEUQFPUSA-N
• XLogP: 7.80
• TPSA: 524.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 44
• Rotatable Bonds: 20
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2218.48
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	44

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 (3S)-4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-3-methylpiperazine-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 (3S)-4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-3-methylpiperazine-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 158510417) is tert-butyl (3R)-4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-3-methylpiperazine-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 (3S)-4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-3-methylpiperazine-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 (3S)-4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-3-methylpiperazine-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.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.

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 (3S)-4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-3-methylpiperazine-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 HKZDTKFIIKXJEK-UVEUQFPUSA-N. The full InChI is InChI=1S/2C25H33N7O5.C20H18N6O3.C20H19N5O3S.C19H17N5O3S/c2*1-16-13-30(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;1-24-18-17(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/h2*7-10,15-16H,11-14H2,1-6H3,(H,27,33);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)/t2*16-;;;/m10.../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 (3S)-4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-3-methylpiperazine-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 (3S)-4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-3-methylpiperazine-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 2218.48 g/mol, XLogP of 7.80, 20 rotatable bonds, 4 hydrogen bond donors, and 44 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 (3S)-4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-3-methylpiperazine-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 158510417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).