8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[3-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]propyl]-3-methylpurine-2,6-dione

C28H40N10O2 — CID 162648980

About 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[3-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]propyl]-3-methylpurine-2,6-dione

8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[3-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]propyl]-3-methylpurine-2,6-dione (PubChem CID 162648980) has the molecular formula C28H40N10O2 and a molecular weight of 548.70 g/mol. Its IUPAC name is 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[3-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]propyl]-3-methylpurine-2,6-dione.

Molecular Properties

• Compound Name: 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[3-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]propyl]-3-methylpurine-2,6-dione
• PubChem CID: 162648980
• Molecular Formula: C28H40N10O2
• Molecular Weight: 548.70 g/mol
• Exact Mass: 548.33
• IUPAC Name: 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[3-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]propyl]-3-methylpurine-2,6-dione
• SMILES: CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(CCCN1CCN(c3ncc(CC)cn3)CC1)c(=O)n2C
• InChI: InChI=1S/C28H40N10O2/c1-4-6-12-37-23-24(32-27(37)36-11-7-9-22(29)20-36)33(3)28(40)38(25(23)39)13-8-10-34-14-16-35(17-15-34)26-30-18-21(5-2)19-31-26/h18-19,22H,5,7-17,20,29H2,1-3H3/t22-/m1/s1
• InChIKey: MVBVVJLIPZFEJZ-JOCHJYFZSA-N
• XLogP: 0.41
• TPSA: 123.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.70
LogP ≤ 5	0.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[3-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]propyl]-3-methylpurine-2,6-dione?

The IUPAC name of 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[3-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]propyl]-3-methylpurine-2,6-dione (CID 162648980) is 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[3-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]propyl]-3-methylpurine-2,6-dione.

What is the SMILES notation for 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[3-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]propyl]-3-methylpurine-2,6-dione?

The canonical SMILES for 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[3-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]propyl]-3-methylpurine-2,6-dione is CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(CCCN1CCN(c3ncc(CC)cn3)CC1)c(=O)n2C.

What is the InChIKey of 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[3-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]propyl]-3-methylpurine-2,6-dione?

The InChIKey is MVBVVJLIPZFEJZ-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H40N10O2/c1-4-6-12-37-23-24(32-27(37)36-11-7-9-22(29)20-36)33(3)28(40)38(25(23)39)13-8-10-34-14-16-35(17-15-34)26-30-18-21(5-2)19-31-26/h18-19,22H,5,7-17,20,29H2,1-3H3/t22-/m1/s1.

What are the key properties of 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[3-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]propyl]-3-methylpurine-2,6-dione?

8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[3-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]propyl]-3-methylpurine-2,6-dione has a molecular weight of 548.70 g/mol, XLogP of 0.41, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[3-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]propyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 162648980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).