N-(3-chloro-5-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide;N-[3-(1,1-difluoroethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide;N-[(3,4-dimethoxyphenyl)methyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methylphenyl)-morpholin-4-ylmethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylphenyl)propanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylsulfanylphenyl)propanamide

C108H122ClF2N31O21S — CID 161067009

IUPACN-(3-chloro-5-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide;N-[3-(1,1-difluoroethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide;N-[(3,4-dimethoxyphenyl)methyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methylphenyl)-morpholin-4-ylmethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylphenyl)propanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylsulfanylphenyl)propanamide
SMILESCC(C(=O)Nc1cccc(C(C)(F)F)c1)n1cnc2c1c(=O)n(C)c(=O)n2C.COc1ccc(CNC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1OC.CSc1ccccc1NC(=O)C(C)n1cnc2c1c(=O)n(C)c(=O)n2C.Cc1cc(Cl)cc(NC(=O)C(C)n2cnc3c2c(=O)n(C)c(=O)n3C)c1.Cc1ccc(C(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)N2CCOCC2)cc1.Cc1ccc(NC(=O)C(C)n2cnc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C21H26N6O4.C18H19F2N5O3.C18H21N5O5.C17H18ClN5O3.C17H19N5O3S.C17H19N5O3/c1-14-4-6-15(7-5-14)18(26-8-10-31-11-9-26)23-16(28)12-27-13-22-19-17(27)20(29)25(3)21(30)24(19)2;1-10(15(26)22-12-7-5-6-11(8-12)18(2,19)20)25-9-21-14-13(25)16(27)24(4)17(28)23(14)3;1-21-16-15(17(25)22(2)18(21)26)23(10-20-16)9-14(24)19-8-11-5-6-12(27-3)13(7-11)28-4;1-9-5-11(18)7-12(6-9)20-15(24)10(2)23-8-19-14-13(23)16(25)22(4)17(26)21(14)3;1-10(15(23)19-11-7-5-6-8-12(11)26-4)22-9-18-14-13(22)16(24)21(3)17(25)20(14)2;1-10-5-7-12(8-6-10)19-15(23)11(2)22-9-18-14-13(22)16(24)21(4)17(25)20(14)3/h4-7,13,18H,8-12H2,1-3H3,(H,23,28);5-10H,1-4H3,(H,22,26);5-7,10H,8-9H2,1-4H3,(H,19,24);5-8,10H,1-4H3,(H,20,24);5-10H,1-4H3,(H,19,23);5-9,11H,1-4H3,(H,19,23)
InChIKeyUEDRSCLPSXXGAZ-UHFFFAOYSA-N
MW2295.88 g/mol
LogP5.29
Rot. Bonds25

About N-(3-chloro-5-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide;N-[3-(1,1-difluoroethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide;N-[(3,4-dimethoxyphenyl)methyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methylphenyl)-morpholin-4-ylmethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylphenyl)propanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylsulfanylphenyl)propanamide

N-(3-chloro-5-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide;N-[3-(1,1-difluoroethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide;N-[(3,4-dimethoxyphenyl)methyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methylphenyl)-morpholin-4-ylmethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylphenyl)propanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylsulfanylphenyl)propanamide (PubChem CID 161067009) has the molecular formula C108H122ClF2N31O21S and a molecular weight of 2295.88 g/mol. Its IUPAC name is N-(3-chloro-5-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide;N-[3-(1,1-difluoroethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide;N-[(3,4-dimethoxyphenyl)methyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methylphenyl)-morpholin-4-ylmethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylphenyl)propanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylsulfanylphenyl)propanamide.

Molecular Properties

Compound NameN-(3-chloro-5-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide;N-[3-(1,1-difluoroethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide;N-[(3,4-dimethoxyphenyl)methyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methylphenyl)-morpholin-4-ylmethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylphenyl)propanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylsulfanylphenyl)propanamide
PubChem CID161067009
Molecular FormulaC108H122ClF2N31O21S
Molecular Weight2295.88 g/mol
Exact Mass2293.88
IUPAC NameN-(3-chloro-5-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide;N-[3-(1,1-difluoroethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide;N-[(3,4-dimethoxyphenyl)methyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methylphenyl)-morpholin-4-ylmethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylphenyl)propanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylsulfanylphenyl)propanamide
SMILESCC(C(=O)Nc1cccc(C(C)(F)F)c1)n1cnc2c1c(=O)n(C)c(=O)n2C.COc1ccc(CNC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1OC.CSc1ccccc1NC(=O)C(C)n1cnc2c1c(=O)n(C)c(=O)n2C.Cc1cc(Cl)cc(NC(=O)C(C)n2cnc3c2c(=O)n(C)c(=O)n3C)c1.Cc1ccc(C(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)N2CCOCC2)cc1.Cc1ccc(NC(=O)C(C)n2cnc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C21H26N6O4.C18H19F2N5O3.C18H21N5O5.C17H18ClN5O3.C17H19N5O3S.C17H19N5O3/c1-14-4-6-15(7-5-14)18(26-8-10-31-11-9-26)23-16(28)12-27-13-22-19-17(27)20(29)25(3)21(30)24(19)2;1-10(15(26)22-12-7-5-6-11(8-12)18(2,19)20)25-9-21-14-13(25)16(27)24(4)17(28)23(14)3;1-21-16-15(17(25)22(2)18(21)26)23(10-20-16)9-14(24)19-8-11-5-6-12(27-3)13(7-11)28-4;1-9-5-11(18)7-12(6-9)20-15(24)10(2)23-8-19-14-13(23)16(25)22(4)17(26)21(14)3;1-10(15(23)19-11-7-5-6-8-12(11)26-4)22-9-18-14-13(22)16(24)21(3)17(25)20(14)2;1-10-5-7-12(8-6-10)19-15(23)11(2)22-9-18-14-13(22)16(24)21(4)17(25)20(14)3/h4-7,13,18H,8-12H2,1-3H3,(H,23,28);5-10H,1-4H3,(H,22,26);5-7,10H,8-9H2,1-4H3,(H,19,24);5-8,10H,1-4H3,(H,20,24);5-10H,1-4H3,(H,19,23);5-9,11H,1-4H3,(H,19,23)
InChIKeyUEDRSCLPSXXGAZ-UHFFFAOYSA-N
XLogP5.29
TPSA576.45 Ų
H-Bond Donors6
H-Bond Acceptors47
Rotatable Bonds25
Heavy Atoms164
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002295.88
LogP ≤ 55.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1047

Analyze N-(3-chloro-5-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide;N-[3-(1,1-difluoroethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide;N-[(3,4-dimethoxyphenyl)methyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methylphenyl)-morpholin-4-ylmethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylphenyl)propanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylsulfanylphenyl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-5-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide;N-[3-(1,1-difluoroethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide;N-[(3,4-dimethoxyphenyl)methyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methylphenyl)-morpholin-4-ylmethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylphenyl)propanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylsulfanylphenyl)propanamide?
The IUPAC name of N-(3-chloro-5-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide;N-[3-(1,1-difluoroethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide;N-[(3,4-dimethoxyphenyl)methyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methylphenyl)-morpholin-4-ylmethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylphenyl)propanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylsulfanylphenyl)propanamide (CID 161067009) is N-(3-chloro-5-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide;N-[3-(1,1-difluoroethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide;N-[(3,4-dimethoxyphenyl)methyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methylphenyl)-morpholin-4-ylmethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylphenyl)propanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylsulfanylphenyl)propanamide.
What is the SMILES notation for N-(3-chloro-5-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide;N-[3-(1,1-difluoroethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide;N-[(3,4-dimethoxyphenyl)methyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methylphenyl)-morpholin-4-ylmethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylphenyl)propanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylsulfanylphenyl)propanamide?
The canonical SMILES for N-(3-chloro-5-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide;N-[3-(1,1-difluoroethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide;N-[(3,4-dimethoxyphenyl)methyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methylphenyl)-morpholin-4-ylmethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylphenyl)propanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylsulfanylphenyl)propanamide is CC(C(=O)Nc1cccc(C(C)(F)F)c1)n1cnc2c1c(=O)n(C)c(=O)n2C.COc1ccc(CNC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1OC.CSc1ccccc1NC(=O)C(C)n1cnc2c1c(=O)n(C)c(=O)n2C.Cc1cc(Cl)cc(NC(=O)C(C)n2cnc3c2c(=O)n(C)c(=O)n3C)c1.Cc1ccc(C(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)N2CCOCC2)cc1.Cc1ccc(NC(=O)C(C)n2cnc3c2c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of N-(3-chloro-5-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide;N-[3-(1,1-difluoroethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide;N-[(3,4-dimethoxyphenyl)methyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methylphenyl)-morpholin-4-ylmethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylphenyl)propanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylsulfanylphenyl)propanamide?
The InChIKey is UEDRSCLPSXXGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O4.C18H19F2N5O3.C18H21N5O5.C17H18ClN5O3.C17H19N5O3S.C17H19N5O3/c1-14-4-6-15(7-5-14)18(26-8-10-31-11-9-26)23-16(28)12-27-13-22-19-17(27)20(29)25(3)21(30)24(19)2;1-10(15(26)22-12-7-5-6-11(8-12)18(2,19)20)25-9-21-14-13(25)16(27)24(4)17(28)23(14)3;1-21-16-15(17(25)22(2)18(21)26)23(10-20-16)9-14(24)19-8-11-5-6-12(27-3)13(7-11)28-4;1-9-5-11(18)7-12(6-9)20-15(24)10(2)23-8-19-14-13(23)16(25)22(4)17(26)21(14)3;1-10(15(23)19-11-7-5-6-8-12(11)26-4)22-9-18-14-13(22)16(24)21(3)17(25)20(14)2;1-10-5-7-12(8-6-10)19-15(23)11(2)22-9-18-14-13(22)16(24)21(4)17(25)20(14)3/h4-7,13,18H,8-12H2,1-3H3,(H,23,28);5-10H,1-4H3,(H,22,26);5-7,10H,8-9H2,1-4H3,(H,19,24);5-8,10H,1-4H3,(H,20,24);5-10H,1-4H3,(H,19,23);5-9,11H,1-4H3,(H,19,23).
What are the key properties of N-(3-chloro-5-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide;N-[3-(1,1-difluoroethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide;N-[(3,4-dimethoxyphenyl)methyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methylphenyl)-morpholin-4-ylmethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylphenyl)propanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylsulfanylphenyl)propanamide?
N-(3-chloro-5-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide;N-[3-(1,1-difluoroethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide;N-[(3,4-dimethoxyphenyl)methyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methylphenyl)-morpholin-4-ylmethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylphenyl)propanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylsulfanylphenyl)propanamide has a molecular weight of 2295.88 g/mol, XLogP of 5.29, 25 rotatable bonds, 6 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-5-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide;N-[3-(1,1-difluoroethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide;N-[(3,4-dimethoxyphenyl)methyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methylphenyl)-morpholin-4-ylmethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylphenyl)propanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylsulfanylphenyl)propanamide is sourced from PubChem (CID 161067009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).