8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(1-methylphenanthridin-6-yl)methyl]purine-2,6-dione

C30H31N7O2 — CID 68569233

About 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(1-methylphenanthridin-6-yl)methyl]purine-2,6-dione

8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(1-methylphenanthridin-6-yl)methyl]purine-2,6-dione (PubChem CID 68569233) has the molecular formula C30H31N7O2 and a molecular weight of 521.63 g/mol. Its IUPAC name is 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(1-methylphenanthridin-6-yl)methyl]purine-2,6-dione.

Molecular Properties

• Compound Name: 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(1-methylphenanthridin-6-yl)methyl]purine-2,6-dione
• PubChem CID: 68569233
• Molecular Formula: C30H31N7O2
• Molecular Weight: 521.63 g/mol
• Exact Mass: 521.25
• IUPAC Name: 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(1-methylphenanthridin-6-yl)methyl]purine-2,6-dione
• SMILES: CC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(Cc1nc3cccc(C)c3c3ccccc13)c(=O)n2C
• InChI: InChI=1S/C30H31N7O2/c1-4-5-16-36-26-27(33-29(36)35-15-9-11-20(31)17-35)34(3)30(39)37(28(26)38)18-24-21-12-6-7-13-22(21)25-19(2)10-8-14-23(25)32-24/h6-8,10,12-14,20H,9,11,15-18,31H2,1-3H3
• InChIKey: HRIOVHDWMBVNRH-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 103.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.63
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(1-methylphenanthridin-6-yl)methyl]purine-2,6-dione?

The IUPAC name of 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(1-methylphenanthridin-6-yl)methyl]purine-2,6-dione (CID 68569233) is 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(1-methylphenanthridin-6-yl)methyl]purine-2,6-dione.

What is the SMILES notation for 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(1-methylphenanthridin-6-yl)methyl]purine-2,6-dione?

The canonical SMILES for 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(1-methylphenanthridin-6-yl)methyl]purine-2,6-dione is CC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(Cc1nc3cccc(C)c3c3ccccc13)c(=O)n2C.

What is the InChIKey of 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(1-methylphenanthridin-6-yl)methyl]purine-2,6-dione?

The InChIKey is HRIOVHDWMBVNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O2/c1-4-5-16-36-26-27(33-29(36)35-15-9-11-20(31)17-35)34(3)30(39)37(28(26)38)18-24-21-12-6-7-13-22(21)25-19(2)10-8-14-23(25)32-24/h6-8,10,12-14,20H,9,11,15-18,31H2,1-3H3.

What are the key properties of 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(1-methylphenanthridin-6-yl)methyl]purine-2,6-dione?

8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(1-methylphenanthridin-6-yl)methyl]purine-2,6-dione has a molecular weight of 521.63 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(1-methylphenanthridin-6-yl)methyl]purine-2,6-dione is sourced from PubChem (CID 68569233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).