7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-8-[3-[(3,4,5,6-tetrahydroxy-2-oxohexyl)amino]piperidin-1-yl]purine-2,6-dione

C31H38N8O7 — CID 169447122

About 7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-8-[3-[(3,4,5,6-tetrahydroxy-2-oxohexyl)amino]piperidin-1-yl]purine-2,6-dione

7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-8-[3-[(3,4,5,6-tetrahydroxy-2-oxohexyl)amino]piperidin-1-yl]purine-2,6-dione (PubChem CID 169447122) has the molecular formula C31H38N8O7 and a molecular weight of 634.69 g/mol. Its IUPAC name is 7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-8-[3-[(3,4,5,6-tetrahydroxy-2-oxohexyl)amino]piperidin-1-yl]purine-2,6-dione.

Molecular Properties

• Compound Name: 7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-8-[3-[(3,4,5,6-tetrahydroxy-2-oxohexyl)amino]piperidin-1-yl]purine-2,6-dione
• PubChem CID: 169447122
• Molecular Formula: C31H38N8O7
• Molecular Weight: 634.69 g/mol
• Exact Mass: 634.29
• IUPAC Name: 7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-8-[3-[(3,4,5,6-tetrahydroxy-2-oxohexyl)amino]piperidin-1-yl]purine-2,6-dione
• SMILES: CC#CCn1c(N2CCCC(NCC(=O)C(O)C(O)C(O)CO)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C
• InChI: InChI=1S/C31H38N8O7/c1-4-5-13-38-25-28(35-30(38)37-12-8-9-19(15-37)32-14-22(41)26(43)27(44)23(42)17-40)36(3)31(46)39(29(25)45)16-24-33-18(2)20-10-6-7-11-21(20)34-24/h6-7,10-11,19,23,26-27,32,40,42-44H,8-9,12-17H2,1-3H3
• InChIKey: VVXPHJMBVXJSDK-UHFFFAOYSA-N
• XLogP: -1.58
• TPSA: 200.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.69
LogP ≤ 5	-1.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-8-[3-[(3,4,5,6-tetrahydroxy-2-oxohexyl)amino]piperidin-1-yl]purine-2,6-dione?

The IUPAC name of 7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-8-[3-[(3,4,5,6-tetrahydroxy-2-oxohexyl)amino]piperidin-1-yl]purine-2,6-dione (CID 169447122) is 7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-8-[3-[(3,4,5,6-tetrahydroxy-2-oxohexyl)amino]piperidin-1-yl]purine-2,6-dione.

What is the SMILES notation for 7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-8-[3-[(3,4,5,6-tetrahydroxy-2-oxohexyl)amino]piperidin-1-yl]purine-2,6-dione?

The canonical SMILES for 7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-8-[3-[(3,4,5,6-tetrahydroxy-2-oxohexyl)amino]piperidin-1-yl]purine-2,6-dione is CC#CCn1c(N2CCCC(NCC(=O)C(O)C(O)C(O)CO)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C.

What is the InChIKey of 7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-8-[3-[(3,4,5,6-tetrahydroxy-2-oxohexyl)amino]piperidin-1-yl]purine-2,6-dione?

The InChIKey is VVXPHJMBVXJSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N8O7/c1-4-5-13-38-25-28(35-30(38)37-12-8-9-19(15-37)32-14-22(41)26(43)27(44)23(42)17-40)36(3)31(46)39(29(25)45)16-24-33-18(2)20-10-6-7-11-21(20)34-24/h6-7,10-11,19,23,26-27,32,40,42-44H,8-9,12-17H2,1-3H3.

What are the key properties of 7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-8-[3-[(3,4,5,6-tetrahydroxy-2-oxohexyl)amino]piperidin-1-yl]purine-2,6-dione?

7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-8-[3-[(3,4,5,6-tetrahydroxy-2-oxohexyl)amino]piperidin-1-yl]purine-2,6-dione has a molecular weight of 634.69 g/mol, XLogP of -1.58, 11 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-8-[3-[(3,4,5,6-tetrahydroxy-2-oxohexyl)amino]piperidin-1-yl]purine-2,6-dione is sourced from PubChem (CID 169447122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).