(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate

C22H24FN5O5 — CID 51110328

IUPAC(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)C1CC(=O)N(c3ccccc3F)C1)n2C
InChIInChI=1S/C22H24FN5O5/c1-3-4-9-27-19-18(20(30)25-22(27)32)26(2)16(24-19)12-33-21(31)13-10-17(29)28(11-13)15-8-6-5-7-14(15)23/h5-8,13H,3-4,9-12H2,1-2H3,(H,25,30,32)
InChIKeyOMPQWUNRNDUGQM-UHFFFAOYSA-N
MW457.46 g/mol
LogP1.46
Rot. Bonds7

About (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate

(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 51110328) has the molecular formula C22H24FN5O5 and a molecular weight of 457.46 g/mol. Its IUPAC name is (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID51110328
Molecular FormulaC22H24FN5O5
Molecular Weight457.46 g/mol
Exact Mass457.18
IUPAC Name(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)C1CC(=O)N(c3ccccc3F)C1)n2C
InChIInChI=1S/C22H24FN5O5/c1-3-4-9-27-19-18(20(30)25-22(27)32)26(2)16(24-19)12-33-21(31)13-10-17(29)28(11-13)15-8-6-5-7-14(15)23/h5-8,13H,3-4,9-12H2,1-2H3,(H,25,30,32)
InChIKeyOMPQWUNRNDUGQM-UHFFFAOYSA-N
XLogP1.46
TPSA119.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate (CID 51110328) is (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate is CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)C1CC(=O)N(c3ccccc3F)C1)n2C.
What is the InChIKey of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is OMPQWUNRNDUGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O5/c1-3-4-9-27-19-18(20(30)25-22(27)32)26(2)16(24-19)12-33-21(31)13-10-17(29)28(11-13)15-8-6-5-7-14(15)23/h5-8,13H,3-4,9-12H2,1-2H3,(H,25,30,32).
What are the key properties of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate?
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 457.46 g/mol, XLogP of 1.46, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 51110328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).