7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-8-[(3R)-3-[(4-nitrophenyl)methylideneamino]piperidin-1-yl]purine-2,6-dione

C32H31N9O4 — CID 153363340

About 7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-8-[(3R)-3-[(4-nitrophenyl)methylideneamino]piperidin-1-yl]purine-2,6-dione

7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-8-[(3R)-3-[(4-nitrophenyl)methylideneamino]piperidin-1-yl]purine-2,6-dione (PubChem CID 153363340) has the molecular formula C32H31N9O4 and a molecular weight of 605.66 g/mol. Its IUPAC name is 7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-8-[(3R)-3-[(4-nitrophenyl)methylideneamino]piperidin-1-yl]purine-2,6-dione.

Molecular Properties

• Compound Name: 7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-8-[(3R)-3-[(4-nitrophenyl)methylideneamino]piperidin-1-yl]purine-2,6-dione
• PubChem CID: 153363340
• Molecular Formula: C32H31N9O4
• Molecular Weight: 605.66 g/mol
• Exact Mass: 605.25
• IUPAC Name: 7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-8-[(3R)-3-[(4-nitrophenyl)methylideneamino]piperidin-1-yl]purine-2,6-dione
• SMILES: CC#CCn1c(N2CCC[C@@H](/N=C/c3ccc([N+](=O)[O-])cc3)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C
• InChI: InChI=1S/C32H31N9O4/c1-4-5-17-39-28-29(36-31(39)38-16-8-9-23(19-38)33-18-22-12-14-24(15-13-22)41(44)45)37(3)32(43)40(30(28)42)20-27-34-21(2)25-10-6-7-11-26(25)35-27/h6-7,10-15,18,23H,8-9,16-17,19-20H2,1-3H3/b33-18+/t23-/m1/s1
• InChIKey: KSWKXUQHXVRDII-ILMWTIGCSA-N
• XLogP: 3.22
• TPSA: 146.34 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.66
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'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-[(3R)-3-[(4-nitrophenyl)methylideneamino]piperidin-1-yl]purine-2,6-dione?

The IUPAC name of 7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-8-[(3R)-3-[(4-nitrophenyl)methylideneamino]piperidin-1-yl]purine-2,6-dione (CID 153363340) is 7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-8-[(3R)-3-[(4-nitrophenyl)methylideneamino]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-[(3R)-3-[(4-nitrophenyl)methylideneamino]piperidin-1-yl]purine-2,6-dione?

The canonical SMILES for 7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-8-[(3R)-3-[(4-nitrophenyl)methylideneamino]piperidin-1-yl]purine-2,6-dione is CC#CCn1c(N2CCC[C@@H](/N=C/c3ccc([N+](=O)[O-])cc3)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-[(3R)-3-[(4-nitrophenyl)methylideneamino]piperidin-1-yl]purine-2,6-dione?

The InChIKey is KSWKXUQHXVRDII-ILMWTIGCSA-N. The full InChI is InChI=1S/C32H31N9O4/c1-4-5-17-39-28-29(36-31(39)38-16-8-9-23(19-38)33-18-22-12-14-24(15-13-22)41(44)45)37(3)32(43)40(30(28)42)20-27-34-21(2)25-10-6-7-11-26(25)35-27/h6-7,10-15,18,23H,8-9,16-17,19-20H2,1-3H3/b33-18+/t23-/m1/s1.

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

7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-8-[(3R)-3-[(4-nitrophenyl)methylideneamino]piperidin-1-yl]purine-2,6-dione has a molecular weight of 605.66 g/mol, XLogP of 3.22, 7 rotatable bonds, 0 hydrogen bond donors, and 12 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-[(3R)-3-[(4-nitrophenyl)methylideneamino]piperidin-1-yl]purine-2,6-dione is sourced from PubChem (CID 153363340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).