N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(3-chloro-5-methyl-2-pyridinyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2-cyclopentylpyrazol-3-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-[(2-morpholin-4-ylphenyl)methyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide

C116H129ClN36O21S — CID 158455340

IUPACN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(3-chloro-5-methyl-2-pyridinyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2-cyclopentylpyrazol-3-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-[(2-morpholin-4-ylphenyl)methyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
SMILESCN(Cc1ccccc1N1CCOCC1)C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.Cc1ccc(C(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c2cccs2)cc1.Cc1cnc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c(Cl)c1.Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccnn2C2CCCC2)n(C)c1=O
InChIInChI=1S/C22H25N7O3.C21H26N6O4.C21H21N5O3S.C20H21N5O5.C17H21N7O3.C15H15ClN6O3/c1-14-17(15(2)29(25-14)11-16-8-6-5-7-9-16)10-23-18(30)12-28-13-24-20-19(28)21(31)27(4)22(32)26(20)3;1-23(12-15-6-4-5-7-16(15)26-8-10-31-11-9-26)17(28)13-27-14-22-19-18(27)20(29)25(3)21(30)24(19)2;1-13-6-8-14(9-7-13)17(15-5-4-10-30-15)23-16(27)11-26-12-22-19-18(26)20(28)25(3)21(29)24(19)2;1-23-17-16(18(27)24(2)19(23)28)25(11-21-17)10-15(26)22-12-5-6-13-14(9-12)30-20(29-13)7-3-4-8-20;1-21-15-14(16(26)22(2)17(21)27)23(10-18-15)9-13(25)20-12-7-8-19-24(12)11-5-3-4-6-11;1-8-4-9(16)12(17-5-8)19-10(23)6-22-7-18-13-11(22)14(24)21(3)15(25)20(13)2/h5-9,13H,10-12H2,1-4H3,(H,23,30);4-7,14H,8-13H2,1-3H3;4-10,12,17H,11H2,1-3H3,(H,23,27);5-6,9,11H,3-4,7-8,10H2,1-2H3,(H,22,26);7-8,10-11H,3-6,9H2,1-2H3,(H,20,25);4-5,7H,6H2,1-3H3,(H,17,19,23)
InChIKeyHEMOYEHGJTXQOJ-UHFFFAOYSA-N
MW2431.06 g/mol
LogP4.18
Rot. Bonds26

About N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(3-chloro-5-methyl-2-pyridinyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2-cyclopentylpyrazol-3-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-[(2-morpholin-4-ylphenyl)methyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide

N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(3-chloro-5-methyl-2-pyridinyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2-cyclopentylpyrazol-3-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-[(2-morpholin-4-ylphenyl)methyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide (PubChem CID 158455340) has the molecular formula C116H129ClN36O21S and a molecular weight of 2431.06 g/mol. Its IUPAC name is N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(3-chloro-5-methyl-2-pyridinyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2-cyclopentylpyrazol-3-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-[(2-morpholin-4-ylphenyl)methyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide.

Molecular Properties

Compound NameN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(3-chloro-5-methyl-2-pyridinyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2-cyclopentylpyrazol-3-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-[(2-morpholin-4-ylphenyl)methyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
PubChem CID158455340
Molecular FormulaC116H129ClN36O21S
Molecular Weight2431.06 g/mol
Exact Mass2428.95
IUPAC NameN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(3-chloro-5-methyl-2-pyridinyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2-cyclopentylpyrazol-3-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-[(2-morpholin-4-ylphenyl)methyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
SMILESCN(Cc1ccccc1N1CCOCC1)C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.Cc1ccc(C(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c2cccs2)cc1.Cc1cnc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c(Cl)c1.Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccnn2C2CCCC2)n(C)c1=O
InChIInChI=1S/C22H25N7O3.C21H26N6O4.C21H21N5O3S.C20H21N5O5.C17H21N7O3.C15H15ClN6O3/c1-14-17(15(2)29(25-14)11-16-8-6-5-7-9-16)10-23-18(30)12-28-13-24-20-19(28)21(31)27(4)22(32)26(20)3;1-23(12-15-6-4-5-7-16(15)26-8-10-31-11-9-26)17(28)13-27-14-22-19-18(27)20(29)25(3)21(30)24(19)2;1-13-6-8-14(9-7-13)17(15-5-4-10-30-15)23-16(27)11-26-12-22-19-18(26)20(28)25(3)21(29)24(19)2;1-23-17-16(18(27)24(2)19(23)28)25(11-21-17)10-15(26)22-12-5-6-13-14(9-12)30-20(29-13)7-3-4-8-20;1-21-15-14(16(26)22(2)17(21)27)23(10-18-15)9-13(25)20-12-7-8-19-24(12)11-5-3-4-6-11;1-8-4-9(16)12(17-5-8)19-10(23)6-22-7-18-13-11(22)14(24)21(3)15(25)20(13)2/h5-9,13H,10-12H2,1-4H3,(H,23,30);4-7,14H,8-13H2,1-3H3;4-10,12,17H,11H2,1-3H3,(H,23,27);5-6,9,11H,3-4,7-8,10H2,1-2H3,(H,22,26);7-8,10-11H,3-6,9H2,1-2H3,(H,20,25);4-5,7H,6H2,1-3H3,(H,17,19,23)
InChIKeyHEMOYEHGJTXQOJ-UHFFFAOYSA-N
XLogP4.18
TPSA616.19 Ų
H-Bond Donors5
H-Bond Acceptors52
Rotatable Bonds26
Heavy Atoms175
Complexity

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002431.06
LogP ≤ 54.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1052

Analyze N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(3-chloro-5-methyl-2-pyridinyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2-cyclopentylpyrazol-3-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-[(2-morpholin-4-ylphenyl)methyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(3-chloro-5-methyl-2-pyridinyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2-cyclopentylpyrazol-3-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-[(2-morpholin-4-ylphenyl)methyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide?
The IUPAC name of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(3-chloro-5-methyl-2-pyridinyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2-cyclopentylpyrazol-3-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-[(2-morpholin-4-ylphenyl)methyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide (CID 158455340) is N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(3-chloro-5-methyl-2-pyridinyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2-cyclopentylpyrazol-3-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-[(2-morpholin-4-ylphenyl)methyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide.
What is the SMILES notation for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(3-chloro-5-methyl-2-pyridinyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2-cyclopentylpyrazol-3-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-[(2-morpholin-4-ylphenyl)methyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide?
The canonical SMILES for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(3-chloro-5-methyl-2-pyridinyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2-cyclopentylpyrazol-3-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-[(2-morpholin-4-ylphenyl)methyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide is CN(Cc1ccccc1N1CCOCC1)C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.Cc1ccc(C(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c2cccs2)cc1.Cc1cnc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c(Cl)c1.Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccnn2C2CCCC2)n(C)c1=O.
What is the InChIKey of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(3-chloro-5-methyl-2-pyridinyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2-cyclopentylpyrazol-3-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-[(2-morpholin-4-ylphenyl)methyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide?
The InChIKey is HEMOYEHGJTXQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O3.C21H26N6O4.C21H21N5O3S.C20H21N5O5.C17H21N7O3.C15H15ClN6O3/c1-14-17(15(2)29(25-14)11-16-8-6-5-7-9-16)10-23-18(30)12-28-13-24-20-19(28)21(31)27(4)22(32)26(20)3;1-23(12-15-6-4-5-7-16(15)26-8-10-31-11-9-26)17(28)13-27-14-22-19-18(27)20(29)25(3)21(30)24(19)2;1-13-6-8-14(9-7-13)17(15-5-4-10-30-15)23-16(27)11-26-12-22-19-18(26)20(28)25(3)21(29)24(19)2;1-23-17-16(18(27)24(2)19(23)28)25(11-21-17)10-15(26)22-12-5-6-13-14(9-12)30-20(29-13)7-3-4-8-20;1-21-15-14(16(26)22(2)17(21)27)23(10-18-15)9-13(25)20-12-7-8-19-24(12)11-5-3-4-6-11;1-8-4-9(16)12(17-5-8)19-10(23)6-22-7-18-13-11(22)14(24)21(3)15(25)20(13)2/h5-9,13H,10-12H2,1-4H3,(H,23,30);4-7,14H,8-13H2,1-3H3;4-10,12,17H,11H2,1-3H3,(H,23,27);5-6,9,11H,3-4,7-8,10H2,1-2H3,(H,22,26);7-8,10-11H,3-6,9H2,1-2H3,(H,20,25);4-5,7H,6H2,1-3H3,(H,17,19,23).
What are the key properties of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(3-chloro-5-methyl-2-pyridinyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2-cyclopentylpyrazol-3-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-[(2-morpholin-4-ylphenyl)methyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide?
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(3-chloro-5-methyl-2-pyridinyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2-cyclopentylpyrazol-3-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-[(2-morpholin-4-ylphenyl)methyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide has a molecular weight of 2431.06 g/mol, XLogP of 4.18, 26 rotatable bonds, 5 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(3-chloro-5-methyl-2-pyridinyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2-cyclopentylpyrazol-3-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-[(2-morpholin-4-ylphenyl)methyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide is sourced from PubChem (CID 158455340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).