2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-oxadiazol-2-yl]acetamide

C21H20N8O5 — CID 52993074

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-oxadiazol-2-yl]acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)Nc2nnc(C3CC(=O)N(c4ccccc4)C3)o2)n(C)c1=O
InChIInChI=1S/C21H20N8O5/c1-26-17-16(19(32)27(2)21(26)33)28(11-22-17)10-14(30)23-20-25-24-18(34-20)12-8-15(31)29(9-12)13-6-4-3-5-7-13/h3-7,11-12H,8-10H2,1-2H3,(H,23,25,30)
InChIKeyDHVNZPNTFFWLAG-UHFFFAOYSA-N
MW464.44 g/mol
LogP-0.02
Rot. Bonds5

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-oxadiazol-2-yl]acetamide

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-oxadiazol-2-yl]acetamide (PubChem CID 52993074) has the molecular formula C21H20N8O5 and a molecular weight of 464.44 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-oxadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-oxadiazol-2-yl]acetamide
PubChem CID52993074
Molecular FormulaC21H20N8O5
Molecular Weight464.44 g/mol
Exact Mass464.16
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-oxadiazol-2-yl]acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)Nc2nnc(C3CC(=O)N(c4ccccc4)C3)o2)n(C)c1=O
InChIInChI=1S/C21H20N8O5/c1-26-17-16(19(32)27(2)21(26)33)28(11-22-17)10-14(30)23-20-25-24-18(34-20)12-8-15(31)29(9-12)13-6-4-3-5-7-13/h3-7,11-12H,8-10H2,1-2H3,(H,23,25,30)
InChIKeyDHVNZPNTFFWLAG-UHFFFAOYSA-N
XLogP-0.02
TPSA150.15 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.44
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

2-(4-methoxy-3-methylphenyl)-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-oxadiazol-2-yl]acetamide
CID 52993084
3,4-dimethyl-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-oxadiazol-2-yl]benzamide
CID 90603790
4-methylsulfanyl-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-oxadiazol-2-yl]benzamide
CID 90603897
3,4,5-trimethoxy-N-[5-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide
CID 92884603
N-[5-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 17203372
N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-oxadiazol-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 52993082
3-(4-chlorophenyl)sulfonyl-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-oxadiazol-2-yl]propanamide
CID 90603892
N-[5-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]-2,1,3-benzothiadiazole-5-carboxamide
CID 94921220
N-[5-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]-2-(2-methylphenoxy)acetamide
CID 92898103
N-[5-[1-(4-methylsulfanylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]pentanamide
CID 50836807
N-(4H-chromeno[4,3-d][1,3]oxazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 122635913
3-methyl-N-[5-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide
CID 92893088

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-oxadiazol-2-yl]acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-oxadiazol-2-yl]acetamide (CID 52993074) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-oxadiazol-2-yl]acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-oxadiazol-2-yl]acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-oxadiazol-2-yl]acetamide is Cn1c(=O)c2c(ncn2CC(=O)Nc2nnc(C3CC(=O)N(c4ccccc4)C3)o2)n(C)c1=O.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-oxadiazol-2-yl]acetamide?
The InChIKey is DHVNZPNTFFWLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N8O5/c1-26-17-16(19(32)27(2)21(26)33)28(11-22-17)10-14(30)23-20-25-24-18(34-20)12-8-15(31)29(9-12)13-6-4-3-5-7-13/h3-7,11-12H,8-10H2,1-2H3,(H,23,25,30).
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-oxadiazol-2-yl]acetamide?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-oxadiazol-2-yl]acetamide has a molecular weight of 464.44 g/mol, XLogP of -0.02, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-oxadiazol-2-yl]acetamide is sourced from PubChem (CID 52993074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).