8-(3-aminopiperidin-1-yl)-9-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxo-8H-purin-9-yl]-7-but-2-ynyl-3-methyl-1-(1,5-naphthyridin-2-ylmethyl)-8H-purine-2,6-dione

C49H56N16O4 — CID 90980198

About 8-(3-aminopiperidin-1-yl)-9-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxo-8H-purin-9-yl]-7-but-2-ynyl-3-methyl-1-(1,5-naphthyridin-2-ylmethyl)-8H-purine-2,6-dione

8-(3-aminopiperidin-1-yl)-9-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxo-8H-purin-9-yl]-7-but-2-ynyl-3-methyl-1-(1,5-naphthyridin-2-ylmethyl)-8H-purine-2,6-dione (PubChem CID 90980198) has the molecular formula C49H56N16O4 and a molecular weight of 933.09 g/mol. Its IUPAC name is 8-(3-aminopiperidin-1-yl)-9-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxo-8H-purin-9-yl]-7-but-2-ynyl-3-methyl-1-(1,5-naphthyridin-2-ylmethyl)-8H-purine-2,6-dione.

Molecular Properties

• Compound Name: 8-(3-aminopiperidin-1-yl)-9-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxo-8H-purin-9-yl]-7-but-2-ynyl-3-methyl-1-(1,5-naphthyridin-2-ylmethyl)-8H-purine-2,6-dione
• PubChem CID: 90980198
• Molecular Formula: C49H56N16O4
• Molecular Weight: 933.09 g/mol
• Exact Mass: 932.47
• IUPAC Name: 8-(3-aminopiperidin-1-yl)-9-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxo-8H-purin-9-yl]-7-but-2-ynyl-3-methyl-1-(1,5-naphthyridin-2-ylmethyl)-8H-purine-2,6-dione
• SMILES: CC#CCN1c2c(n(C)c(=O)n(Cc3ccc4ncccc4n3)c2=O)N(N2c3c(c(=O)n(Cc4nc(C)c5ccccc5n4)c(=O)n3C)N(CC#CC)C2N2CCCC(N)C2)C1N1CCCC(N)C1
• InChI: InChI=1S/C49H56N16O4/c1-6-8-25-60-40-42(56(4)48(68)62(44(40)66)29-34-20-21-37-38(54-34)19-12-22-52-37)64(46(60)58-23-13-15-32(50)27-58)65-43-41(61(26-9-7-2)47(65)59-24-14-16-33(51)28-59)45(67)63(49(69)57(43)5)30-39-53-31(3)35-17-10-11-18-36(35)55-39/h10-12,17-22,32-33,46-47H,13-16,23-30,50-51H2,1-5H3
• InChIKey: GYVVHAKICMNKBF-UHFFFAOYSA-N
• XLogP: 1.03
• TPSA: 211.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 9
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	933.09
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(3-aminopiperidin-1-yl)-9-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxo-8H-purin-9-yl]-7-but-2-ynyl-3-methyl-1-(1,5-naphthyridin-2-ylmethyl)-8H-purine-2,6-dione?

The IUPAC name of 8-(3-aminopiperidin-1-yl)-9-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxo-8H-purin-9-yl]-7-but-2-ynyl-3-methyl-1-(1,5-naphthyridin-2-ylmethyl)-8H-purine-2,6-dione (CID 90980198) is 8-(3-aminopiperidin-1-yl)-9-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxo-8H-purin-9-yl]-7-but-2-ynyl-3-methyl-1-(1,5-naphthyridin-2-ylmethyl)-8H-purine-2,6-dione.

What is the SMILES notation for 8-(3-aminopiperidin-1-yl)-9-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxo-8H-purin-9-yl]-7-but-2-ynyl-3-methyl-1-(1,5-naphthyridin-2-ylmethyl)-8H-purine-2,6-dione?

The canonical SMILES for 8-(3-aminopiperidin-1-yl)-9-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxo-8H-purin-9-yl]-7-but-2-ynyl-3-methyl-1-(1,5-naphthyridin-2-ylmethyl)-8H-purine-2,6-dione is CC#CCN1c2c(n(C)c(=O)n(Cc3ccc4ncccc4n3)c2=O)N(N2c3c(c(=O)n(Cc4nc(C)c5ccccc5n4)c(=O)n3C)N(CC#CC)C2N2CCCC(N)C2)C1N1CCCC(N)C1.

What is the InChIKey of 8-(3-aminopiperidin-1-yl)-9-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxo-8H-purin-9-yl]-7-but-2-ynyl-3-methyl-1-(1,5-naphthyridin-2-ylmethyl)-8H-purine-2,6-dione?

The InChIKey is GYVVHAKICMNKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H56N16O4/c1-6-8-25-60-40-42(56(4)48(68)62(44(40)66)29-34-20-21-37-38(54-34)19-12-22-52-37)64(46(60)58-23-13-15-32(50)27-58)65-43-41(61(26-9-7-2)47(65)59-24-14-16-33(51)28-59)45(67)63(49(69)57(43)5)30-39-53-31(3)35-17-10-11-18-36(35)55-39/h10-12,17-22,32-33,46-47H,13-16,23-30,50-51H2,1-5H3.

What are the key properties of 8-(3-aminopiperidin-1-yl)-9-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxo-8H-purin-9-yl]-7-but-2-ynyl-3-methyl-1-(1,5-naphthyridin-2-ylmethyl)-8H-purine-2,6-dione?

8-(3-aminopiperidin-1-yl)-9-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxo-8H-purin-9-yl]-7-but-2-ynyl-3-methyl-1-(1,5-naphthyridin-2-ylmethyl)-8H-purine-2,6-dione has a molecular weight of 933.09 g/mol, XLogP of 1.03, 9 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3-aminopiperidin-1-yl)-9-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxo-8H-purin-9-yl]-7-but-2-ynyl-3-methyl-1-(1,5-naphthyridin-2-ylmethyl)-8H-purine-2,6-dione is sourced from PubChem (CID 90980198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).