8-(3-aminopiperidin-1-yl)-3-benzyl-7-[(2,5-difluorophenyl)methyl]purine-2,6-dione

C24H24F2N6O2 — CID 22508635

IUPAC8-(3-aminopiperidin-1-yl)-3-benzyl-7-[(2,5-difluorophenyl)methyl]purine-2,6-dione
SMILESNC1CCCN(c2nc3c(c(=O)[nH]c(=O)n3Cc3ccccc3)n2Cc2cc(F)ccc2F)C1
InChIInChI=1S/C24H24F2N6O2/c25-17-8-9-19(26)16(11-17)13-31-20-21(28-23(31)30-10-4-7-18(27)14-30)32(24(34)29-22(20)33)12-15-5-2-1-3-6-15/h1-3,5-6,8-9,11,18H,4,7,10,12-14,27H2,(H,29,33,34)
InChIKeyRFGLYOZUHQMOPH-UHFFFAOYSA-N
MW466.49 g/mol
LogP2.19
Rot. Bonds5

About 8-(3-aminopiperidin-1-yl)-3-benzyl-7-[(2,5-difluorophenyl)methyl]purine-2,6-dione

8-(3-aminopiperidin-1-yl)-3-benzyl-7-[(2,5-difluorophenyl)methyl]purine-2,6-dione (PubChem CID 22508635) has the molecular formula C24H24F2N6O2 and a molecular weight of 466.49 g/mol. Its IUPAC name is 8-(3-aminopiperidin-1-yl)-3-benzyl-7-[(2,5-difluorophenyl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name8-(3-aminopiperidin-1-yl)-3-benzyl-7-[(2,5-difluorophenyl)methyl]purine-2,6-dione
PubChem CID22508635
Molecular FormulaC24H24F2N6O2
Molecular Weight466.49 g/mol
Exact Mass466.19
IUPAC Name8-(3-aminopiperidin-1-yl)-3-benzyl-7-[(2,5-difluorophenyl)methyl]purine-2,6-dione
SMILESNC1CCCN(c2nc3c(c(=O)[nH]c(=O)n3Cc3ccccc3)n2Cc2cc(F)ccc2F)C1
InChIInChI=1S/C24H24F2N6O2/c25-17-8-9-19(26)16(11-17)13-31-20-21(28-23(31)30-10-4-7-18(27)14-30)32(24(34)29-22(20)33)12-15-5-2-1-3-6-15/h1-3,5-6,8-9,11,18H,4,7,10,12-14,27H2,(H,29,33,34)
InChIKeyRFGLYOZUHQMOPH-UHFFFAOYSA-N
XLogP2.19
TPSA101.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(3-aminopiperidin-1-yl)-3-benzyl-7-[(2,5-difluorophenyl)methyl]purine-2,6-dione?
The IUPAC name of 8-(3-aminopiperidin-1-yl)-3-benzyl-7-[(2,5-difluorophenyl)methyl]purine-2,6-dione (CID 22508635) is 8-(3-aminopiperidin-1-yl)-3-benzyl-7-[(2,5-difluorophenyl)methyl]purine-2,6-dione.
What is the SMILES notation for 8-(3-aminopiperidin-1-yl)-3-benzyl-7-[(2,5-difluorophenyl)methyl]purine-2,6-dione?
The canonical SMILES for 8-(3-aminopiperidin-1-yl)-3-benzyl-7-[(2,5-difluorophenyl)methyl]purine-2,6-dione is NC1CCCN(c2nc3c(c(=O)[nH]c(=O)n3Cc3ccccc3)n2Cc2cc(F)ccc2F)C1.
What is the InChIKey of 8-(3-aminopiperidin-1-yl)-3-benzyl-7-[(2,5-difluorophenyl)methyl]purine-2,6-dione?
The InChIKey is RFGLYOZUHQMOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N6O2/c25-17-8-9-19(26)16(11-17)13-31-20-21(28-23(31)30-10-4-7-18(27)14-30)32(24(34)29-22(20)33)12-15-5-2-1-3-6-15/h1-3,5-6,8-9,11,18H,4,7,10,12-14,27H2,(H,29,33,34).
What are the key properties of 8-(3-aminopiperidin-1-yl)-3-benzyl-7-[(2,5-difluorophenyl)methyl]purine-2,6-dione?
8-(3-aminopiperidin-1-yl)-3-benzyl-7-[(2,5-difluorophenyl)methyl]purine-2,6-dione has a molecular weight of 466.49 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-aminopiperidin-1-yl)-3-benzyl-7-[(2,5-difluorophenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 22508635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).