N-(1,3-benzodioxol-5-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide;N-(2-chloro-4-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-fluorophenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methylbutan-2-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenyl-N-propan-2-ylacetamide
C99H109ClFN31O20 — CID 159517793
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-(1,3-benzodioxol-5-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide;N-(2-chloro-4-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-fluorophenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methylbutan-2-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenyl-N-propan-2-ylacetamide
SMILESCC(C(=O)Nc1ccc2c(c1)OCO2)n1cnc2c1c(=O)n(C)c(=O)n2C.CC(C)C(C)NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.CC(C)N(C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccccc1.Cc1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c(Cl)c1.Cn1c(=O)c2c(ncn2CC(=O)NCCc2c[nH]c3ccccc23)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccccc2F)n(C)c1=O
InChIInChI=1S/C19H20N6O3.C18H21N5O3.C17H17N5O5.C16H16ClN5O3.C15H14FN5O3.C14H21N5O3/c1-23-17-16(18(27)24(2)19(23)28)25(11-22-17)10-15(26)20-8-7-12-9-21-14-6-4-3-5-13(12)14;1-12(2)23(13-8-6-5-7-9-13)14(24)10-22-11-19-16-15(22)17(25)21(4)18(26)20(16)3;1-9(15(23)19-10-4-5-11-12(6-10)27-8-26-11)22-7-18-14-13(22)16(24)21(3)17(25)20(14)2;1-9-4-5-11(10(17)6-9)19-12(23)7-22-8-18-14-13(22)15(24)21(3)16(25)20(14)2;1-19-13-12(14(23)20(2)15(19)24)21(8-17-13)7-11(22)18-10-6-4-3-5-9(10)16;1-8(2)9(3)16-10(20)6-19-7-15-12-11(19)13(21)18(5)14(22)17(12)4/h3-6,9,11,21H,7-8,10H2,1-2H3,(H,20,26);5-9,11-12H,10H2,1-4H3;4-7,9H,8H2,1-3H3,(H,19,23);4-6,8H,7H2,1-3H3,(H,19,23);3-6,8H,7H2,1-2H3,(H,18,22);7-9H,6H2,1-5H3,(H,16,20)
InChIKeyMBKPJFFASYWSNS-UHFFFAOYSA-N
MW2107.61 g/mol
LogP2.35
Rot. Bonds22
About N-(1,3-benzodioxol-5-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide;N-(2-chloro-4-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-fluorophenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methylbutan-2-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenyl-N-propan-2-ylacetamide
N-(1,3-benzodioxol-5-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide;N-(2-chloro-4-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-fluorophenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methylbutan-2-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenyl-N-propan-2-ylacetamide (PubChem CID 159517793) has the molecular formula C99H109ClFN31O20 and a molecular weight of 2107.61 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide;N-(2-chloro-4-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-fluorophenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methylbutan-2-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenyl-N-propan-2-ylacetamide.
Molecular Properties
| Compound Name | N-(1,3-benzodioxol-5-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide;N-(2-chloro-4-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-fluorophenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methylbutan-2-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenyl-N-propan-2-ylacetamide |
|---|---|
| PubChem CID | 159517793 |
| Molecular Formula | C99H109ClFN31O20 |
| Molecular Weight | 2107.61 g/mol |
| Exact Mass | 2105.81 |
| IUPAC Name | N-(1,3-benzodioxol-5-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide;N-(2-chloro-4-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-fluorophenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methylbutan-2-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenyl-N-propan-2-ylacetamide |
| SMILES | CC(C(=O)Nc1ccc2c(c1)OCO2)n1cnc2c1c(=O)n(C)c(=O)n2C.CC(C)C(C)NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.CC(C)N(C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccccc1.Cc1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c(Cl)c1.Cn1c(=O)c2c(ncn2CC(=O)NCCc2c[nH]c3ccccc23)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccccc2F)n(C)c1=O |
| InChI | InChI=1S/C19H20N6O3.C18H21N5O3.C17H17N5O5.C16H16ClN5O3.C15H14FN5O3.C14H21N5O3/c1-23-17-16(18(27)24(2)19(23)28)25(11-22-17)10-15(26)20-8-7-12-9-21-14-6-4-3-5-13(12)14;1-12(2)23(13-8-6-5-7-9-13)14(24)10-22-11-19-16-15(22)17(25)21(4)18(26)20(16)3;1-9(15(23)19-10-4-5-11-12(6-10)27-8-26-11)22-7-18-14-13(22)16(24)21(3)17(25)20(14)2;1-9-4-5-11(10(17)6-9)19-12(23)7-22-8-18-14-13(22)15(24)21(3)16(25)20(14)2;1-19-13-12(14(23)20(2)15(19)24)21(8-17-13)7-11(22)18-10-6-4-3-5-9(10)16;1-8(2)9(3)16-10(20)6-19-7-15-12-11(19)13(21)18(5)14(22)17(12)4/h3-6,9,11,21H,7-8,10H2,1-2H3,(H,20,26);5-9,11-12H,10H2,1-4H3;4-7,9H,8H2,1-3H3,(H,19,23);4-6,8H,7H2,1-3H3,(H,19,23);3-6,8H,7H2,1-2H3,(H,18,22);7-9H,6H2,1-5H3,(H,16,20) |
| InChIKey | MBKPJFFASYWSNS-UHFFFAOYSA-N |
| XLogP | 2.35 |
| TPSA | 570.98 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 44 |
| Rotatable Bonds | 22 |
| Heavy Atoms | 152 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2107.61 |
| LogP ≤ 5 | 2.35 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 44 |
Frequently Asked Questions
What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide;N-(2-chloro-4-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-fluorophenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methylbutan-2-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenyl-N-propan-2-ylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide;N-(2-chloro-4-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-fluorophenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methylbutan-2-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenyl-N-propan-2-ylacetamide (CID 159517793) is N-(1,3-benzodioxol-5-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide;N-(2-chloro-4-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-fluorophenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methylbutan-2-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenyl-N-propan-2-ylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide;N-(2-chloro-4-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-fluorophenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methylbutan-2-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenyl-N-propan-2-ylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide;N-(2-chloro-4-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-fluorophenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methylbutan-2-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenyl-N-propan-2-ylacetamide is CC(C(=O)Nc1ccc2c(c1)OCO2)n1cnc2c1c(=O)n(C)c(=O)n2C.CC(C)C(C)NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.CC(C)N(C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccccc1.Cc1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c(Cl)c1.Cn1c(=O)c2c(ncn2CC(=O)NCCc2c[nH]c3ccccc23)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccccc2F)n(C)c1=O.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide;N-(2-chloro-4-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-fluorophenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methylbutan-2-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenyl-N-propan-2-ylacetamide?
The InChIKey is MBKPJFFASYWSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O3.C18H21N5O3.C17H17N5O5.C16H16ClN5O3.C15H14FN5O3.C14H21N5O3/c1-23-17-16(18(27)24(2)19(23)28)25(11-22-17)10-15(26)20-8-7-12-9-21-14-6-4-3-5-13(12)14;1-12(2)23(13-8-6-5-7-9-13)14(24)10-22-11-19-16-15(22)17(25)21(4)18(26)20(16)3;1-9(15(23)19-10-4-5-11-12(6-10)27-8-26-11)22-7-18-14-13(22)16(24)21(3)17(25)20(14)2;1-9-4-5-11(10(17)6-9)19-12(23)7-22-8-18-14-13(22)15(24)21(3)16(25)20(14)2;1-19-13-12(14(23)20(2)15(19)24)21(8-17-13)7-11(22)18-10-6-4-3-5-9(10)16;1-8(2)9(3)16-10(20)6-19-7-15-12-11(19)13(21)18(5)14(22)17(12)4/h3-6,9,11,21H,7-8,10H2,1-2H3,(H,20,26);5-9,11-12H,10H2,1-4H3;4-7,9H,8H2,1-3H3,(H,19,23);4-6,8H,7H2,1-3H3,(H,19,23);3-6,8H,7H2,1-2H3,(H,18,22);7-9H,6H2,1-5H3,(H,16,20).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide;N-(2-chloro-4-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-fluorophenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methylbutan-2-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenyl-N-propan-2-ylacetamide?
N-(1,3-benzodioxol-5-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide;N-(2-chloro-4-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-fluorophenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methylbutan-2-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenyl-N-propan-2-ylacetamide has a molecular weight of 2107.61 g/mol, XLogP of 2.35, 22 rotatable bonds, 6 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide;N-(2-chloro-4-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-fluorophenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methylbutan-2-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenyl-N-propan-2-ylacetamide is sourced from PubChem (CID 159517793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159517793 — identifiers, structure, computed properties (public domain)
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