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-(3-methoxy-4-phenylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methyl-4-pyridin-4-ylphenyl)acetamide;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-(4-thiophen-3-ylphenyl)acetamide

C132H143N35O23S2 — CID 159397193

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-(3-methoxy-4-phenylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methyl-4-pyridin-4-ylphenyl)acetamide;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-(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-(3-methoxy-4-phenylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methyl-4-pyridin-4-ylphenyl)acetamide;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-(4-thiophen-3-ylphenyl)acetamide (PubChem CID 159397193) has the molecular formula C132H143N35O23S2 and a molecular weight of 2651.95 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-(3-methoxy-4-phenylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methyl-4-pyridin-4-ylphenyl)acetamide;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-(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-(3-methoxy-4-phenylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methyl-4-pyridin-4-ylphenyl)acetamide;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-(4-thiophen-3-ylphenyl)acetamide
• PubChem CID: 159397193
• Molecular Formula: C132H143N35O23S2
• Molecular Weight: 2651.95 g/mol
• Exact Mass: 2650.05
• 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-(3-methoxy-4-phenylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methyl-4-pyridin-4-ylphenyl)acetamide;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-(4-thiophen-3-ylphenyl)acetamide
• SMILES: CN(C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccc(-c2ccsc2)cc1.COc1cc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)ccc1-c1ccccc1.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.Cc1cc(-c2ccncc2)ccc1NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(-c3ccsc3)cc2)n(C)c1=O
• InChI: InChI=1S/2C25H33N7O5.C22H21N5O4.C21H20N6O3.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;1-25-20-19(21(29)26(2)22(25)30)27(13-23-20)12-18(28)24-15-9-10-16(17(11-15)31-3)14-7-5-4-6-8-14;1-13-10-15(14-6-8-22-9-7-14)4-5-16(13)24-17(28)11-27-12-23-19-18(27)20(29)26(3)21(30)25(19)2;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);4-11,13H,12H2,1-3H3,(H,24,28);4-10,12H,11H2,1-3H3,(H,24,28);4-9,11-12H,10H2,1-3H3;3-8,10-11H,9H2,1-2H3,(H,21,25)/t2*16-;;;;/m10..../s1
• InChIKey: LMWLVSAOSGQEKE-GVPLZXMQSA-N
• XLogP: 9.85
• TPSA: 624.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 52
• Rotatable Bonds: 25
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2651.95
LogP ≤ 5	9.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	52

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-(3-methoxy-4-phenylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methyl-4-pyridin-4-ylphenyl)acetamide;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-(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-(3-methoxy-4-phenylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methyl-4-pyridin-4-ylphenyl)acetamide;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-(4-thiophen-3-ylphenyl)acetamide (CID 159397193) 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-(3-methoxy-4-phenylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methyl-4-pyridin-4-ylphenyl)acetamide;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-(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-(3-methoxy-4-phenylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methyl-4-pyridin-4-ylphenyl)acetamide;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-(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-(3-methoxy-4-phenylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methyl-4-pyridin-4-ylphenyl)acetamide;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-(4-thiophen-3-ylphenyl)acetamide is CN(C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccc(-c2ccsc2)cc1.COc1cc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)ccc1-c1ccccc1.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.Cc1cc(-c2ccncc2)ccc1NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.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-(3-methoxy-4-phenylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methyl-4-pyridin-4-ylphenyl)acetamide;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-(4-thiophen-3-ylphenyl)acetamide?

The InChIKey is LMWLVSAOSGQEKE-GVPLZXMQSA-N. The full InChI is InChI=1S/2C25H33N7O5.C22H21N5O4.C21H20N6O3.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;1-25-20-19(21(29)26(2)22(25)30)27(13-23-20)12-18(28)24-15-9-10-16(17(11-15)31-3)14-7-5-4-6-8-14;1-13-10-15(14-6-8-22-9-7-14)4-5-16(13)24-17(28)11-27-12-23-19-18(27)20(29)26(3)21(30)25(19)2;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);4-11,13H,12H2,1-3H3,(H,24,28);4-10,12H,11H2,1-3H3,(H,24,28);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-(3-methoxy-4-phenylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methyl-4-pyridin-4-ylphenyl)acetamide;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-(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-(3-methoxy-4-phenylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methyl-4-pyridin-4-ylphenyl)acetamide;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-(4-thiophen-3-ylphenyl)acetamide has a molecular weight of 2651.95 g/mol, XLogP of 9.85, 25 rotatable bonds, 5 hydrogen bond donors, and 52 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-(3-methoxy-4-phenylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methyl-4-pyridin-4-ylphenyl)acetamide;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-(4-thiophen-3-ylphenyl)acetamide is sourced from PubChem (CID 159397193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).