N-benzhydryl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[4-(dimethylamino)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,4-dimethylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(pyridin-3-ylmethyl)acetamide
C121H131N37O22 — CID 159217321
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-benzhydryl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[4-(dimethylamino)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,4-dimethylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(pyridin-3-ylmethyl)acetamide
SMILESCC(C)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.CN(C)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.COc1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.Cc1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c(C)c1.Cc1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.Cn1c(=O)c2c(ncn2CC(=O)NC(c2ccccc2)c2ccccc2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)NCc2cccnc2)n(C)c1=O
InChIInChI=1S/C22H21N5O3.C18H21N5O3.C17H20N6O3.C17H19N5O3.C16H17N5O4.C16H17N5O3.C15H16N6O3/c1-25-20-19(21(29)26(2)22(25)30)27(14-23-20)13-17(28)24-18(15-9-5-3-6-10-15)16-11-7-4-8-12-16;1-11(2)12-5-7-13(8-6-12)20-14(24)9-23-10-19-16-15(23)17(25)22(4)18(26)21(16)3;1-20(2)12-7-5-11(6-8-12)19-13(24)9-23-10-18-15-14(23)16(25)22(4)17(26)21(15)3;1-10-5-6-12(11(2)7-10)19-13(23)8-22-9-18-15-14(22)16(24)21(4)17(25)20(15)3;1-19-14-13(15(23)20(2)16(19)24)21(9-17-14)8-12(22)18-10-4-6-11(25-3)7-5-10;1-10-4-6-11(7-5-10)18-12(22)8-21-9-17-14-13(21)15(23)20(3)16(24)19(14)2;1-19-13-12(14(23)20(2)15(19)24)21(9-18-13)8-11(22)17-7-10-4-3-5-16-6-10/h3-12,14,18H,13H2,1-2H3,(H,24,28);5-8,10-11H,9H2,1-4H3,(H,20,24);5-8,10H,9H2,1-4H3,(H,19,24);5-7,9H,8H2,1-4H3,(H,19,23);4-7,9H,8H2,1-3H3,(H,18,22);4-7,9H,8H2,1-3H3,(H,18,22);3-6,9H,7-8H2,1-2H3,(H,17,22)
InChIKeyKRFUFMKXUCDAHJ-UHFFFAOYSA-N
MW2455.62 g/mol
LogP2.97
Rot. Bonds27
About N-benzhydryl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[4-(dimethylamino)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,4-dimethylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(pyridin-3-ylmethyl)acetamide
N-benzhydryl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[4-(dimethylamino)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,4-dimethylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 159217321) has the molecular formula C121H131N37O22 and a molecular weight of 2455.62 g/mol. Its IUPAC name is N-benzhydryl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[4-(dimethylamino)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,4-dimethylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(pyridin-3-ylmethyl)acetamide.
Molecular Properties
| Compound Name | N-benzhydryl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[4-(dimethylamino)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,4-dimethylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(pyridin-3-ylmethyl)acetamide |
|---|---|
| PubChem CID | 159217321 |
| Molecular Formula | C121H131N37O22 |
| Molecular Weight | 2455.62 g/mol |
| Exact Mass | 2454.03 |
| IUPAC Name | N-benzhydryl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[4-(dimethylamino)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,4-dimethylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(pyridin-3-ylmethyl)acetamide |
| SMILES | CC(C)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.CN(C)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.COc1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.Cc1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c(C)c1.Cc1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.Cn1c(=O)c2c(ncn2CC(=O)NC(c2ccccc2)c2ccccc2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)NCc2cccnc2)n(C)c1=O |
| InChI | InChI=1S/C22H21N5O3.C18H21N5O3.C17H20N6O3.C17H19N5O3.C16H17N5O4.C16H17N5O3.C15H16N6O3/c1-25-20-19(21(29)26(2)22(25)30)27(14-23-20)13-17(28)24-18(15-9-5-3-6-10-15)16-11-7-4-8-12-16;1-11(2)12-5-7-13(8-6-12)20-14(24)9-23-10-19-16-15(23)17(25)22(4)18(26)21(16)3;1-20(2)12-7-5-11(6-8-12)19-13(24)9-23-10-18-15-14(23)16(25)22(4)17(26)21(15)3;1-10-5-6-12(11(2)7-10)19-13(23)8-22-9-18-15-14(22)16(24)21(4)17(25)20(15)3;1-19-14-13(15(23)20(2)16(19)24)21(9-17-14)8-12(22)18-10-4-6-11(25-3)7-5-10;1-10-4-6-11(7-5-10)18-12(22)8-21-9-17-14-13(21)15(23)20(3)16(24)19(14)2;1-19-13-12(14(23)20(2)15(19)24)21(9-18-13)8-11(22)17-7-10-4-3-5-16-6-10/h3-12,14,18H,13H2,1-2H3,(H,24,28);5-8,10-11H,9H2,1-4H3,(H,20,24);5-8,10H,9H2,1-4H3,(H,19,24);5-7,9H,8H2,1-4H3,(H,19,23);4-7,9H,8H2,1-3H3,(H,18,22);4-7,9H,8H2,1-3H3,(H,18,22);3-6,9H,7-8H2,1-2H3,(H,17,22) |
| InChIKey | KRFUFMKXUCDAHJ-UHFFFAOYSA-N |
| XLogP | 2.97 |
| TPSA | 661.80 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 52 |
| Rotatable Bonds | 27 |
| Heavy Atoms | 180 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2455.62 |
| LogP ≤ 5 | 2.97 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 52 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of N-benzhydryl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[4-(dimethylamino)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,4-dimethylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of N-benzhydryl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[4-(dimethylamino)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,4-dimethylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(pyridin-3-ylmethyl)acetamide (CID 159217321) is N-benzhydryl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[4-(dimethylamino)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,4-dimethylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for N-benzhydryl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[4-(dimethylamino)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,4-dimethylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for N-benzhydryl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[4-(dimethylamino)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,4-dimethylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(pyridin-3-ylmethyl)acetamide is CC(C)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.CN(C)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.COc1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.Cc1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c(C)c1.Cc1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.Cn1c(=O)c2c(ncn2CC(=O)NC(c2ccccc2)c2ccccc2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)NCc2cccnc2)n(C)c1=O.
What is the InChIKey of N-benzhydryl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[4-(dimethylamino)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,4-dimethylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is KRFUFMKXUCDAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3.C18H21N5O3.C17H20N6O3.C17H19N5O3.C16H17N5O4.C16H17N5O3.C15H16N6O3/c1-25-20-19(21(29)26(2)22(25)30)27(14-23-20)13-17(28)24-18(15-9-5-3-6-10-15)16-11-7-4-8-12-16;1-11(2)12-5-7-13(8-6-12)20-14(24)9-23-10-19-16-15(23)17(25)22(4)18(26)21(16)3;1-20(2)12-7-5-11(6-8-12)19-13(24)9-23-10-18-15-14(23)16(25)22(4)17(26)21(15)3;1-10-5-6-12(11(2)7-10)19-13(23)8-22-9-18-15-14(22)16(24)21(4)17(25)20(15)3;1-19-14-13(15(23)20(2)16(19)24)21(9-17-14)8-12(22)18-10-4-6-11(25-3)7-5-10;1-10-4-6-11(7-5-10)18-12(22)8-21-9-17-14-13(21)15(23)20(3)16(24)19(14)2;1-19-13-12(14(23)20(2)15(19)24)21(9-18-13)8-11(22)17-7-10-4-3-5-16-6-10/h3-12,14,18H,13H2,1-2H3,(H,24,28);5-8,10-11H,9H2,1-4H3,(H,20,24);5-8,10H,9H2,1-4H3,(H,19,24);5-7,9H,8H2,1-4H3,(H,19,23);4-7,9H,8H2,1-3H3,(H,18,22);4-7,9H,8H2,1-3H3,(H,18,22);3-6,9H,7-8H2,1-2H3,(H,17,22).
What are the key properties of N-benzhydryl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[4-(dimethylamino)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,4-dimethylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(pyridin-3-ylmethyl)acetamide?
N-benzhydryl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[4-(dimethylamino)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,4-dimethylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 2455.62 g/mol, XLogP of 2.97, 27 rotatable bonds, 7 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[4-(dimethylamino)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,4-dimethylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 159217321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159217321 — identifiers, structure, computed properties (public domain)
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