N-[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-(4-propan-2-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide

C74H89N21O15S — CID 123905444

About N-[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-(4-propan-2-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide

N-[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-(4-propan-2-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide (PubChem CID 123905444) has the molecular formula C74H89N21O15S and a molecular weight of 1544.72 g/mol. Its IUPAC name is N-[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-(4-propan-2-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

• Compound Name: N-[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-(4-propan-2-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide
• PubChem CID: 123905444
• Molecular Formula: C74H89N21O15S
• Molecular Weight: 1544.72 g/mol
• Exact Mass: 1543.66
• IUPAC Name: N-[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-(4-propan-2-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide
• SMILES: C=S(N)(=O)c1ccc(CCNC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.CC(C)c1ccc(N(C)C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.CC(C)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.COc1ccc(CCNC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1OC
• InChI: InChI=1S/C19H23N5O5.C19H23N5O3.C18H22N6O4S.C18H21N5O3/c1-22-17-16(18(26)23(2)19(22)27)24(11-21-17)10-15(25)20-8-7-12-5-6-13(28-3)14(9-12)29-4;1-12(2)13-6-8-14(9-7-13)21(3)15(25)10-24-11-20-17-16(24)18(26)23(5)19(27)22(17)4;1-22-16-15(17(26)23(2)18(22)27)24(11-21-16)10-14(25)20-9-8-12-4-6-13(7-5-12)29(3,19)28;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/h5-6,9,11H,7-8,10H2,1-4H3,(H,20,25);6-9,11-12H,10H2,1-5H3;4-7,11H,3,8-10H2,1-2H3,(H2,19,28)(H,20,25);5-8,10-11H,9H2,1-4H3,(H,20,24)
• InChIKey: ZTBJXRPVWZXGNO-UHFFFAOYSA-N
• XLogP: 0.97
• TPSA: 416.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 31
• Rotatable Bonds: 21
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1544.72
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-(4-propan-2-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide?

The IUPAC name of N-[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-(4-propan-2-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide (CID 123905444) is N-[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-(4-propan-2-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide.

What is the SMILES notation for N-[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-(4-propan-2-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide?

The canonical SMILES for N-[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-(4-propan-2-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide is C=S(N)(=O)c1ccc(CCNC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.CC(C)c1ccc(N(C)C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.CC(C)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.COc1ccc(CCNC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1OC.

What is the InChIKey of N-[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-(4-propan-2-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide?

The InChIKey is ZTBJXRPVWZXGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O5.C19H23N5O3.C18H22N6O4S.C18H21N5O3/c1-22-17-16(18(26)23(2)19(22)27)24(11-21-17)10-15(25)20-8-7-12-5-6-13(28-3)14(9-12)29-4;1-12(2)13-6-8-14(9-7-13)21(3)15(25)10-24-11-20-17-16(24)18(26)23(5)19(27)22(17)4;1-22-16-15(17(26)23(2)18(22)27)24(11-21-16)10-14(25)20-9-8-12-4-6-13(7-5-12)29(3,19)28;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/h5-6,9,11H,7-8,10H2,1-4H3,(H,20,25);6-9,11-12H,10H2,1-5H3;4-7,11H,3,8-10H2,1-2H3,(H2,19,28)(H,20,25);5-8,10-11H,9H2,1-4H3,(H,20,24).

What are the key properties of N-[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-(4-propan-2-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide?

N-[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-(4-propan-2-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide has a molecular weight of 1544.72 g/mol, XLogP of 0.97, 21 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-(4-propan-2-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 123905444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).