(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate

C24H26FN5O4 — CID 55398855

IUPAC(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1cc(C)n(-c3ccc(F)cc3)c1C)n2C
InChIInChI=1S/C24H26FN5O4/c1-5-6-11-29-21-20(22(31)27-24(29)33)28(4)19(26-21)13-34-23(32)18-12-14(2)30(15(18)3)17-9-7-16(25)8-10-17/h7-10,12H,5-6,11,13H2,1-4H3,(H,27,31,33)
InChIKeyBIZVCILHMFZNBK-UHFFFAOYSA-N
MW467.50 g/mol
LogP3.13
Rot. Bonds7

About (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate

(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 55398855) has the molecular formula C24H26FN5O4 and a molecular weight of 467.50 g/mol. Its IUPAC name is (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Name(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
PubChem CID55398855
Molecular FormulaC24H26FN5O4
Molecular Weight467.50 g/mol
Exact Mass467.20
IUPAC Name(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1cc(C)n(-c3ccc(F)cc3)c1C)n2C
InChIInChI=1S/C24H26FN5O4/c1-5-6-11-29-21-20(22(31)27-24(29)33)28(4)19(26-21)13-34-23(32)18-12-14(2)30(15(18)3)17-9-7-16(25)8-10-17/h7-10,12H,5-6,11,13H2,1-4H3,(H,27,31,33)
InChIKeyBIZVCILHMFZNBK-UHFFFAOYSA-N
XLogP3.13
TPSA103.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate (CID 55398855) is (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate is CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1cc(C)n(-c3ccc(F)cc3)c1C)n2C.
What is the InChIKey of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is BIZVCILHMFZNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O4/c1-5-6-11-29-21-20(22(31)27-24(29)33)28(4)19(26-21)13-34-23(32)18-12-14(2)30(15(18)3)17-9-7-16(25)8-10-17/h7-10,12H,5-6,11,13H2,1-4H3,(H,27,31,33).
What are the key properties of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate?
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 467.50 g/mol, XLogP of 3.13, 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-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 55398855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).