8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-cyclopropyl-1-(1,5-naphthyridin-2-ylmethyl)purine-2,6-dione

C26H28N8O2 — CID 68686814

IUPAC8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-cyclopropyl-1-(1,5-naphthyridin-2-ylmethyl)purine-2,6-dione
SMILESCC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(Cc1ccc3ncccc3n1)c(=O)n2C1CC1
InChIInChI=1S/C26H28N8O2/c1-2-3-14-32-22-23(30-25(32)31-13-5-6-17(27)15-31)34(19-9-10-19)26(36)33(24(22)35)16-18-8-11-20-21(29-18)7-4-12-28-20/h4,7-8,11-12,17,19H,5-6,9-10,13-16,27H2,1H3
InChIKeyHYQJPFKJHVEWCT-UHFFFAOYSA-N
MW484.56 g/mol
LogP1.64
Rot. Bonds5

About 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-cyclopropyl-1-(1,5-naphthyridin-2-ylmethyl)purine-2,6-dione

8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-cyclopropyl-1-(1,5-naphthyridin-2-ylmethyl)purine-2,6-dione (PubChem CID 68686814) has the molecular formula C26H28N8O2 and a molecular weight of 484.56 g/mol. Its IUPAC name is 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-cyclopropyl-1-(1,5-naphthyridin-2-ylmethyl)purine-2,6-dione.

Molecular Properties

Compound Name8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-cyclopropyl-1-(1,5-naphthyridin-2-ylmethyl)purine-2,6-dione
PubChem CID68686814
Molecular FormulaC26H28N8O2
Molecular Weight484.56 g/mol
Exact Mass484.23
IUPAC Name8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-cyclopropyl-1-(1,5-naphthyridin-2-ylmethyl)purine-2,6-dione
SMILESCC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(Cc1ccc3ncccc3n1)c(=O)n2C1CC1
InChIInChI=1S/C26H28N8O2/c1-2-3-14-32-22-23(30-25(32)31-13-5-6-17(27)15-31)34(19-9-10-19)26(36)33(24(22)35)16-18-8-11-20-21(29-18)7-4-12-28-20/h4,7-8,11-12,17,19H,5-6,9-10,13-16,27H2,1H3
InChIKeyHYQJPFKJHVEWCT-UHFFFAOYSA-N
XLogP1.64
TPSA116.86 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-cyclopropyl-1-(1,5-naphthyridin-2-ylmethyl)purine-2,6-dione?
The IUPAC name of 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-cyclopropyl-1-(1,5-naphthyridin-2-ylmethyl)purine-2,6-dione (CID 68686814) is 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-cyclopropyl-1-(1,5-naphthyridin-2-ylmethyl)purine-2,6-dione.
What is the SMILES notation for 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-cyclopropyl-1-(1,5-naphthyridin-2-ylmethyl)purine-2,6-dione?
The canonical SMILES for 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-cyclopropyl-1-(1,5-naphthyridin-2-ylmethyl)purine-2,6-dione is CC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(Cc1ccc3ncccc3n1)c(=O)n2C1CC1.
What is the InChIKey of 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-cyclopropyl-1-(1,5-naphthyridin-2-ylmethyl)purine-2,6-dione?
The InChIKey is HYQJPFKJHVEWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8O2/c1-2-3-14-32-22-23(30-25(32)31-13-5-6-17(27)15-31)34(19-9-10-19)26(36)33(24(22)35)16-18-8-11-20-21(29-18)7-4-12-28-20/h4,7-8,11-12,17,19H,5-6,9-10,13-16,27H2,1H3.
What are the key properties of 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-cyclopropyl-1-(1,5-naphthyridin-2-ylmethyl)purine-2,6-dione?
8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-cyclopropyl-1-(1,5-naphthyridin-2-ylmethyl)purine-2,6-dione has a molecular weight of 484.56 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-cyclopropyl-1-(1,5-naphthyridin-2-ylmethyl)purine-2,6-dione is sourced from PubChem (CID 68686814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).