7-benzyl-1-(cyclopropylmethyl)-3-(3-fluorophenyl)purine-2,6-dione

C22H19FN4O2 — CID 46046950

IUPAC7-benzyl-1-(cyclopropylmethyl)-3-(3-fluorophenyl)purine-2,6-dione
SMILESO=c1c2c(ncn2Cc2ccccc2)n(-c2cccc(F)c2)c(=O)n1CC1CC1
InChIInChI=1S/C22H19FN4O2/c23-17-7-4-8-18(11-17)27-20-19(21(28)26(22(27)29)13-16-9-10-16)25(14-24-20)12-15-5-2-1-3-6-15/h1-8,11,14,16H,9-10,12-13H2
InChIKeyKPHYHEPGYCKPMV-UHFFFAOYSA-N
MW390.42 g/mol
LogP2.95
Rot. Bonds5

About 7-benzyl-1-(cyclopropylmethyl)-3-(3-fluorophenyl)purine-2,6-dione

7-benzyl-1-(cyclopropylmethyl)-3-(3-fluorophenyl)purine-2,6-dione (PubChem CID 46046950) has the molecular formula C22H19FN4O2 and a molecular weight of 390.42 g/mol. Its IUPAC name is 7-benzyl-1-(cyclopropylmethyl)-3-(3-fluorophenyl)purine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-1-(cyclopropylmethyl)-3-(3-fluorophenyl)purine-2,6-dione
PubChem CID46046950
Molecular FormulaC22H19FN4O2
Molecular Weight390.42 g/mol
Exact Mass390.15
IUPAC Name7-benzyl-1-(cyclopropylmethyl)-3-(3-fluorophenyl)purine-2,6-dione
SMILESO=c1c2c(ncn2Cc2ccccc2)n(-c2cccc(F)c2)c(=O)n1CC1CC1
InChIInChI=1S/C22H19FN4O2/c23-17-7-4-8-18(11-17)27-20-19(21(28)26(22(27)29)13-16-9-10-16)25(14-24-20)12-15-5-2-1-3-6-15/h1-8,11,14,16H,9-10,12-13H2
InChIKeyKPHYHEPGYCKPMV-UHFFFAOYSA-N
XLogP2.95
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-1-(cyclopropylmethyl)-3-(3-fluorophenyl)purine-2,6-dione?
The IUPAC name of 7-benzyl-1-(cyclopropylmethyl)-3-(3-fluorophenyl)purine-2,6-dione (CID 46046950) is 7-benzyl-1-(cyclopropylmethyl)-3-(3-fluorophenyl)purine-2,6-dione.
What is the SMILES notation for 7-benzyl-1-(cyclopropylmethyl)-3-(3-fluorophenyl)purine-2,6-dione?
The canonical SMILES for 7-benzyl-1-(cyclopropylmethyl)-3-(3-fluorophenyl)purine-2,6-dione is O=c1c2c(ncn2Cc2ccccc2)n(-c2cccc(F)c2)c(=O)n1CC1CC1.
What is the InChIKey of 7-benzyl-1-(cyclopropylmethyl)-3-(3-fluorophenyl)purine-2,6-dione?
The InChIKey is KPHYHEPGYCKPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O2/c23-17-7-4-8-18(11-17)27-20-19(21(28)26(22(27)29)13-16-9-10-16)25(14-24-20)12-15-5-2-1-3-6-15/h1-8,11,14,16H,9-10,12-13H2.
What are the key properties of 7-benzyl-1-(cyclopropylmethyl)-3-(3-fluorophenyl)purine-2,6-dione?
7-benzyl-1-(cyclopropylmethyl)-3-(3-fluorophenyl)purine-2,6-dione has a molecular weight of 390.42 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-1-(cyclopropylmethyl)-3-(3-fluorophenyl)purine-2,6-dione is sourced from PubChem (CID 46046950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).