[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate

C20H20N6O4 — CID 24584976

IUPAC[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
SMILESCC(OC(=O)c1ccc(CN2CCCC2=O)cc1)C(=O)Nc1ncnc2nc[nH]c12
InChIInChI=1S/C20H20N6O4/c1-12(19(28)25-18-16-17(22-10-21-16)23-11-24-18)30-20(29)14-6-4-13(5-7-14)9-26-8-2-3-15(26)27/h4-7,10-12H,2-3,8-9H2,1H3,(H2,21,22,23,24,25,28)
InChIKeyDLZGSQLWQIBBNW-UHFFFAOYSA-N
MW408.42 g/mol
LogP1.66
Rot. Bonds6

About [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate

[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate (PubChem CID 24584976) has the molecular formula C20H20N6O4 and a molecular weight of 408.42 g/mol. Its IUPAC name is [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate.

Molecular Properties

Compound Name[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
PubChem CID24584976
Molecular FormulaC20H20N6O4
Molecular Weight408.42 g/mol
Exact Mass408.15
IUPAC Name[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
SMILESCC(OC(=O)c1ccc(CN2CCCC2=O)cc1)C(=O)Nc1ncnc2nc[nH]c12
InChIInChI=1S/C20H20N6O4/c1-12(19(28)25-18-16-17(22-10-21-16)23-11-24-18)30-20(29)14-6-4-13(5-7-14)9-26-8-2-3-15(26)27/h4-7,10-12H,2-3,8-9H2,1H3,(H2,21,22,23,24,25,28)
InChIKeyDLZGSQLWQIBBNW-UHFFFAOYSA-N
XLogP1.66
TPSA130.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate with MolForge

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Related Compounds

[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 46818787
[1-(2-acetylanilino)-1-oxopropan-2-yl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 46625675
[(2S)-1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 5-methylfuran-2-carboxylate
CID 41088748
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 55422772
[1-oxo-1-(1-phenylethylamino)propan-2-yl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 55380243
[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 47008497
[(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 30811947
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 55380391
[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 3-aminopyrazine-2-carboxylate
CID 22108606
[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2-(2,6-dichlorophenyl)acetate
CID 24573239
[(1R)-1-(4-fluorophenyl)ethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 7491563
[(2S)-1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2-methyl-6-nitrobenzoate
CID 30091144

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate?
The IUPAC name of [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate (CID 24584976) is [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate.
What is the SMILES notation for [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate?
The canonical SMILES for [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate is CC(OC(=O)c1ccc(CN2CCCC2=O)cc1)C(=O)Nc1ncnc2nc[nH]c12.
What is the InChIKey of [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate?
The InChIKey is DLZGSQLWQIBBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O4/c1-12(19(28)25-18-16-17(22-10-21-16)23-11-24-18)30-20(29)14-6-4-13(5-7-14)9-26-8-2-3-15(26)27/h4-7,10-12H,2-3,8-9H2,1H3,(H2,21,22,23,24,25,28).
What are the key properties of [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate?
[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate has a molecular weight of 408.42 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate is sourced from PubChem (CID 24584976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).