tert-butyl N-[1-[7-but-2-ynyl-3-methyl-2,6-dioxo-1-[(2-phenylquinazolin-4-yl)methyl]purin-8-yl]piperidin-3-yl]carbamate

C35H38N8O4 — CID 66754373

About tert-butyl N-[1-[7-but-2-ynyl-3-methyl-2,6-dioxo-1-[(2-phenylquinazolin-4-yl)methyl]purin-8-yl]piperidin-3-yl]carbamate

tert-butyl N-[1-[7-but-2-ynyl-3-methyl-2,6-dioxo-1-[(2-phenylquinazolin-4-yl)methyl]purin-8-yl]piperidin-3-yl]carbamate (PubChem CID 66754373) has the molecular formula C35H38N8O4 and a molecular weight of 634.74 g/mol. Its IUPAC name is tert-butyl N-[1-[7-but-2-ynyl-3-methyl-2,6-dioxo-1-[(2-phenylquinazolin-4-yl)methyl]purin-8-yl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[7-but-2-ynyl-3-methyl-2,6-dioxo-1-[(2-phenylquinazolin-4-yl)methyl]purin-8-yl]piperidin-3-yl]carbamate
• PubChem CID: 66754373
• Molecular Formula: C35H38N8O4
• Molecular Weight: 634.74 g/mol
• Exact Mass: 634.30
• IUPAC Name: tert-butyl N-[1-[7-but-2-ynyl-3-methyl-2,6-dioxo-1-[(2-phenylquinazolin-4-yl)methyl]purin-8-yl]piperidin-3-yl]carbamate
• SMILES: CC#CCn1c(N2CCCC(NC(=O)OC(C)(C)C)C2)nc2c1c(=O)n(Cc1nc(-c3ccccc3)nc3ccccc13)c(=O)n2C
• InChI: InChI=1S/C35H38N8O4/c1-6-7-20-42-28-30(39-32(42)41-19-13-16-24(21-41)36-33(45)47-35(2,3)4)40(5)34(46)43(31(28)44)22-27-25-17-11-12-18-26(25)37-29(38-27)23-14-9-8-10-15-23/h8-12,14-15,17-18,24H,13,16,19-22H2,1-5H3,(H,36,45)
• InChIKey: ZEQKVOYDTOEBIQ-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 129.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.74
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[7-but-2-ynyl-3-methyl-2,6-dioxo-1-[(2-phenylquinazolin-4-yl)methyl]purin-8-yl]piperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[7-but-2-ynyl-3-methyl-2,6-dioxo-1-[(2-phenylquinazolin-4-yl)methyl]purin-8-yl]piperidin-3-yl]carbamate (CID 66754373) is tert-butyl N-[1-[7-but-2-ynyl-3-methyl-2,6-dioxo-1-[(2-phenylquinazolin-4-yl)methyl]purin-8-yl]piperidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[7-but-2-ynyl-3-methyl-2,6-dioxo-1-[(2-phenylquinazolin-4-yl)methyl]purin-8-yl]piperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[7-but-2-ynyl-3-methyl-2,6-dioxo-1-[(2-phenylquinazolin-4-yl)methyl]purin-8-yl]piperidin-3-yl]carbamate is CC#CCn1c(N2CCCC(NC(=O)OC(C)(C)C)C2)nc2c1c(=O)n(Cc1nc(-c3ccccc3)nc3ccccc13)c(=O)n2C.

What is the InChIKey of tert-butyl N-[1-[7-but-2-ynyl-3-methyl-2,6-dioxo-1-[(2-phenylquinazolin-4-yl)methyl]purin-8-yl]piperidin-3-yl]carbamate?

The InChIKey is ZEQKVOYDTOEBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N8O4/c1-6-7-20-42-28-30(39-32(42)41-19-13-16-24(21-41)36-33(45)47-35(2,3)4)40(5)34(46)43(31(28)44)22-27-25-17-11-12-18-26(25)37-29(38-27)23-14-9-8-10-15-23/h8-12,14-15,17-18,24H,13,16,19-22H2,1-5H3,(H,36,45).

What are the key properties of tert-butyl N-[1-[7-but-2-ynyl-3-methyl-2,6-dioxo-1-[(2-phenylquinazolin-4-yl)methyl]purin-8-yl]piperidin-3-yl]carbamate?

tert-butyl N-[1-[7-but-2-ynyl-3-methyl-2,6-dioxo-1-[(2-phenylquinazolin-4-yl)methyl]purin-8-yl]piperidin-3-yl]carbamate has a molecular weight of 634.74 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[7-but-2-ynyl-3-methyl-2,6-dioxo-1-[(2-phenylquinazolin-4-yl)methyl]purin-8-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 66754373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).