1-cyclopentyl-7-[(3-fluorophenyl)methyl]-3-(3-methoxyphenyl)purine-2,6-dione

C24H23FN4O3 — CID 46061218

IUPAC1-cyclopentyl-7-[(3-fluorophenyl)methyl]-3-(3-methoxyphenyl)purine-2,6-dione
SMILESCOc1cccc(-n2c(=O)n(C3CCCC3)c(=O)c3c2ncn3Cc2cccc(F)c2)c1
InChIInChI=1S/C24H23FN4O3/c1-32-20-11-5-10-19(13-20)28-22-21(23(30)29(24(28)31)18-8-2-3-9-18)27(15-26-22)14-16-6-4-7-17(25)12-16/h4-7,10-13,15,18H,2-3,8-9,14H2,1H3
InChIKeyLHBGRJWAJPLJHD-UHFFFAOYSA-N
MW434.47 g/mol
LogP3.66
Rot. Bonds5

About 1-cyclopentyl-7-[(3-fluorophenyl)methyl]-3-(3-methoxyphenyl)purine-2,6-dione

1-cyclopentyl-7-[(3-fluorophenyl)methyl]-3-(3-methoxyphenyl)purine-2,6-dione (PubChem CID 46061218) has the molecular formula C24H23FN4O3 and a molecular weight of 434.47 g/mol. Its IUPAC name is 1-cyclopentyl-7-[(3-fluorophenyl)methyl]-3-(3-methoxyphenyl)purine-2,6-dione.

Molecular Properties

Compound Name1-cyclopentyl-7-[(3-fluorophenyl)methyl]-3-(3-methoxyphenyl)purine-2,6-dione
PubChem CID46061218
Molecular FormulaC24H23FN4O3
Molecular Weight434.47 g/mol
Exact Mass434.18
IUPAC Name1-cyclopentyl-7-[(3-fluorophenyl)methyl]-3-(3-methoxyphenyl)purine-2,6-dione
SMILESCOc1cccc(-n2c(=O)n(C3CCCC3)c(=O)c3c2ncn3Cc2cccc(F)c2)c1
InChIInChI=1S/C24H23FN4O3/c1-32-20-11-5-10-19(13-20)28-22-21(23(30)29(24(28)31)18-8-2-3-9-18)27(15-26-22)14-16-6-4-7-17(25)12-16/h4-7,10-13,15,18H,2-3,8-9,14H2,1H3
InChIKeyLHBGRJWAJPLJHD-UHFFFAOYSA-N
XLogP3.66
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-7-[(3-fluorophenyl)methyl]-3-(3-methoxyphenyl)purine-2,6-dione?
The IUPAC name of 1-cyclopentyl-7-[(3-fluorophenyl)methyl]-3-(3-methoxyphenyl)purine-2,6-dione (CID 46061218) is 1-cyclopentyl-7-[(3-fluorophenyl)methyl]-3-(3-methoxyphenyl)purine-2,6-dione.
What is the SMILES notation for 1-cyclopentyl-7-[(3-fluorophenyl)methyl]-3-(3-methoxyphenyl)purine-2,6-dione?
The canonical SMILES for 1-cyclopentyl-7-[(3-fluorophenyl)methyl]-3-(3-methoxyphenyl)purine-2,6-dione is COc1cccc(-n2c(=O)n(C3CCCC3)c(=O)c3c2ncn3Cc2cccc(F)c2)c1.
What is the InChIKey of 1-cyclopentyl-7-[(3-fluorophenyl)methyl]-3-(3-methoxyphenyl)purine-2,6-dione?
The InChIKey is LHBGRJWAJPLJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O3/c1-32-20-11-5-10-19(13-20)28-22-21(23(30)29(24(28)31)18-8-2-3-9-18)27(15-26-22)14-16-6-4-7-17(25)12-16/h4-7,10-13,15,18H,2-3,8-9,14H2,1H3.
What are the key properties of 1-cyclopentyl-7-[(3-fluorophenyl)methyl]-3-(3-methoxyphenyl)purine-2,6-dione?
1-cyclopentyl-7-[(3-fluorophenyl)methyl]-3-(3-methoxyphenyl)purine-2,6-dione has a molecular weight of 434.47 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-7-[(3-fluorophenyl)methyl]-3-(3-methoxyphenyl)purine-2,6-dione is sourced from PubChem (CID 46061218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).