1-[(2-fluorophenyl)methyl]-3,7-dimethyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione

C20H19FN6O2 — CID 657772

IUPAC1-[(2-fluorophenyl)methyl]-3,7-dimethyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione
SMILESCn1c(NCc2cccnc2)nc2c1c(=O)n(Cc1ccccc1F)c(=O)n2C
InChIInChI=1S/C20H19FN6O2/c1-25-16-17(24-19(25)23-11-13-6-5-9-22-10-13)26(2)20(29)27(18(16)28)12-14-7-3-4-8-15(14)21/h3-10H,11-12H2,1-2H3,(H,23,24)
InChIKeyXIKXOEAUASDMNF-UHFFFAOYSA-N
MW394.41 g/mol
LogP1.63
Rot. Bonds5

About 1-[(2-fluorophenyl)methyl]-3,7-dimethyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione

1-[(2-fluorophenyl)methyl]-3,7-dimethyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione (PubChem CID 657772) has the molecular formula C20H19FN6O2 and a molecular weight of 394.41 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-3,7-dimethyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-3,7-dimethyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione
PubChem CID657772
Molecular FormulaC20H19FN6O2
Molecular Weight394.41 g/mol
Exact Mass394.16
IUPAC Name1-[(2-fluorophenyl)methyl]-3,7-dimethyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione
SMILESCn1c(NCc2cccnc2)nc2c1c(=O)n(Cc1ccccc1F)c(=O)n2C
InChIInChI=1S/C20H19FN6O2/c1-25-16-17(24-19(25)23-11-13-6-5-9-22-10-13)26(2)20(29)27(18(16)28)12-14-7-3-4-8-15(14)21/h3-10H,11-12H2,1-2H3,(H,23,24)
InChIKeyXIKXOEAUASDMNF-UHFFFAOYSA-N
XLogP1.63
TPSA86.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-3,7-dimethyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-3,7-dimethyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione (CID 657772) is 1-[(2-fluorophenyl)methyl]-3,7-dimethyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-3,7-dimethyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-3,7-dimethyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione is Cn1c(NCc2cccnc2)nc2c1c(=O)n(Cc1ccccc1F)c(=O)n2C.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-3,7-dimethyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione?
The InChIKey is XIKXOEAUASDMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN6O2/c1-25-16-17(24-19(25)23-11-13-6-5-9-22-10-13)26(2)20(29)27(18(16)28)12-14-7-3-4-8-15(14)21/h3-10H,11-12H2,1-2H3,(H,23,24).
What are the key properties of 1-[(2-fluorophenyl)methyl]-3,7-dimethyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione?
1-[(2-fluorophenyl)methyl]-3,7-dimethyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione has a molecular weight of 394.41 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-3,7-dimethyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione is sourced from PubChem (CID 657772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).