2-[2-[2-[8-(3-aminopiperidin-1-yl)-7-benzyl-6-oxopurin-1-yl]acetyl]phenoxy]acetamide

C27H29N7O4 — CID 68861428

IUPAC2-[2-[2-[8-(3-aminopiperidin-1-yl)-7-benzyl-6-oxopurin-1-yl]acetyl]phenoxy]acetamide
SMILESNC(=O)COc1ccccc1C(=O)Cn1cnc2nc(N3CCCC(N)C3)n(Cc3ccccc3)c2c1=O
InChIInChI=1S/C27H29N7O4/c28-19-9-6-12-32(14-19)27-31-25-24(34(27)13-18-7-2-1-3-8-18)26(37)33(17-30-25)15-21(35)20-10-4-5-11-22(20)38-16-23(29)36/h1-5,7-8,10-11,17,19H,6,9,12-16,28H2,(H2,29,36)
InChIKeyGQJSLRBSMGEGHR-UHFFFAOYSA-N
MW515.57 g/mol
LogP1.32
Rot. Bonds9

About 2-[2-[2-[8-(3-aminopiperidin-1-yl)-7-benzyl-6-oxopurin-1-yl]acetyl]phenoxy]acetamide

2-[2-[2-[8-(3-aminopiperidin-1-yl)-7-benzyl-6-oxopurin-1-yl]acetyl]phenoxy]acetamide (PubChem CID 68861428) has the molecular formula C27H29N7O4 and a molecular weight of 515.57 g/mol. Its IUPAC name is 2-[2-[2-[8-(3-aminopiperidin-1-yl)-7-benzyl-6-oxopurin-1-yl]acetyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[2-[2-[8-(3-aminopiperidin-1-yl)-7-benzyl-6-oxopurin-1-yl]acetyl]phenoxy]acetamide
PubChem CID68861428
Molecular FormulaC27H29N7O4
Molecular Weight515.57 g/mol
Exact Mass515.23
IUPAC Name2-[2-[2-[8-(3-aminopiperidin-1-yl)-7-benzyl-6-oxopurin-1-yl]acetyl]phenoxy]acetamide
SMILESNC(=O)COc1ccccc1C(=O)Cn1cnc2nc(N3CCCC(N)C3)n(Cc3ccccc3)c2c1=O
InChIInChI=1S/C27H29N7O4/c28-19-9-6-12-32(14-19)27-31-25-24(34(27)13-18-7-2-1-3-8-18)26(37)33(17-30-25)15-21(35)20-10-4-5-11-22(20)38-16-23(29)36/h1-5,7-8,10-11,17,19H,6,9,12-16,28H2,(H2,29,36)
InChIKeyGQJSLRBSMGEGHR-UHFFFAOYSA-N
XLogP1.32
TPSA151.36 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.57
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[8-(3-aminopiperidin-1-yl)-7-benzyl-6-oxopurin-1-yl]acetyl]phenoxy]acetamide?
The IUPAC name of 2-[2-[2-[8-(3-aminopiperidin-1-yl)-7-benzyl-6-oxopurin-1-yl]acetyl]phenoxy]acetamide (CID 68861428) is 2-[2-[2-[8-(3-aminopiperidin-1-yl)-7-benzyl-6-oxopurin-1-yl]acetyl]phenoxy]acetamide.
What is the SMILES notation for 2-[2-[2-[8-(3-aminopiperidin-1-yl)-7-benzyl-6-oxopurin-1-yl]acetyl]phenoxy]acetamide?
The canonical SMILES for 2-[2-[2-[8-(3-aminopiperidin-1-yl)-7-benzyl-6-oxopurin-1-yl]acetyl]phenoxy]acetamide is NC(=O)COc1ccccc1C(=O)Cn1cnc2nc(N3CCCC(N)C3)n(Cc3ccccc3)c2c1=O.
What is the InChIKey of 2-[2-[2-[8-(3-aminopiperidin-1-yl)-7-benzyl-6-oxopurin-1-yl]acetyl]phenoxy]acetamide?
The InChIKey is GQJSLRBSMGEGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O4/c28-19-9-6-12-32(14-19)27-31-25-24(34(27)13-18-7-2-1-3-8-18)26(37)33(17-30-25)15-21(35)20-10-4-5-11-22(20)38-16-23(29)36/h1-5,7-8,10-11,17,19H,6,9,12-16,28H2,(H2,29,36).
What are the key properties of 2-[2-[2-[8-(3-aminopiperidin-1-yl)-7-benzyl-6-oxopurin-1-yl]acetyl]phenoxy]acetamide?
2-[2-[2-[8-(3-aminopiperidin-1-yl)-7-benzyl-6-oxopurin-1-yl]acetyl]phenoxy]acetamide has a molecular weight of 515.57 g/mol, XLogP of 1.32, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[8-(3-aminopiperidin-1-yl)-7-benzyl-6-oxopurin-1-yl]acetyl]phenoxy]acetamide is sourced from PubChem (CID 68861428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).