7-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione

C21H20FN5O3 — CID 16534978

IUPAC7-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
SMILESCc1cc(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c(C)n1-c1ccccc1F
InChIInChI=1S/C21H20FN5O3/c1-12-9-14(13(2)27(12)16-8-6-5-7-15(16)22)17(28)10-26-11-23-19-18(26)20(29)25(4)21(30)24(19)3/h5-9,11H,10H2,1-4H3
InChIKeyKXRYIQYCJDAFCZ-UHFFFAOYSA-N
MW409.42 g/mol
LogP1.86
Rot. Bonds4

About 7-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione

7-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 16534978) has the molecular formula C21H20FN5O3 and a molecular weight of 409.42 g/mol. Its IUPAC name is 7-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
PubChem CID16534978
Molecular FormulaC21H20FN5O3
Molecular Weight409.42 g/mol
Exact Mass409.16
IUPAC Name7-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
SMILESCc1cc(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c(C)n1-c1ccccc1F
InChIInChI=1S/C21H20FN5O3/c1-12-9-14(13(2)27(12)16-8-6-5-7-15(16)22)17(28)10-26-11-23-19-18(26)20(29)25(4)21(30)24(19)3/h5-9,11H,10H2,1-4H3
InChIKeyKXRYIQYCJDAFCZ-UHFFFAOYSA-N
XLogP1.86
TPSA83.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 51.86
H-Bond Donors ≤ 50
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 7-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione (CID 16534978) is 7-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione is Cc1cc(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c(C)n1-c1ccccc1F.
What is the InChIKey of 7-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is KXRYIQYCJDAFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O3/c1-12-9-14(13(2)27(12)16-8-6-5-7-15(16)22)17(28)10-26-11-23-19-18(26)20(29)25(4)21(30)24(19)3/h5-9,11H,10H2,1-4H3.
What are the key properties of 7-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?
7-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 409.42 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 16534978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).