tert-butyl N-[(2R)-1-[[7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-8-yl]amino]propan-2-yl]carbamate

C28H34N8O4 — CID 69062502

About tert-butyl N-[(2R)-1-[[7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-8-yl]amino]propan-2-yl]carbamate

tert-butyl N-[(2R)-1-[[7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-8-yl]amino]propan-2-yl]carbamate (PubChem CID 69062502) has the molecular formula C28H34N8O4 and a molecular weight of 546.63 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[[7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-8-yl]amino]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-1-[[7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-8-yl]amino]propan-2-yl]carbamate
• PubChem CID: 69062502
• Molecular Formula: C28H34N8O4
• Molecular Weight: 546.63 g/mol
• Exact Mass: 546.27
• IUPAC Name: tert-butyl N-[(2R)-1-[[7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-8-yl]amino]propan-2-yl]carbamate
• SMILES: CC#CCn1c(NC[C@@H](C)NC(=O)OC(C)(C)C)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C
• InChI: InChI=1S/C28H34N8O4/c1-8-9-14-35-22-23(33-25(35)29-15-17(2)30-26(38)40-28(4,5)6)34(7)27(39)36(24(22)37)16-21-31-18(3)19-12-10-11-13-20(19)32-21/h10-13,17H,14-16H2,1-7H3,(H,29,33)(H,30,38)/t17-/m1/s1
• InChIKey: VLIXVXOOYLDXLM-QGZVFWFLSA-N
• XLogP: 2.55
• TPSA: 137.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.63
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	2
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-[(2R)-1-[[7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-8-yl]amino]propan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R)-1-[[7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-8-yl]amino]propan-2-yl]carbamate (CID 69062502) is tert-butyl N-[(2R)-1-[[7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-8-yl]amino]propan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R)-1-[[7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-8-yl]amino]propan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2R)-1-[[7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-8-yl]amino]propan-2-yl]carbamate is CC#CCn1c(NC[C@@H](C)NC(=O)OC(C)(C)C)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C.

What is the InChIKey of tert-butyl N-[(2R)-1-[[7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-8-yl]amino]propan-2-yl]carbamate?

The InChIKey is VLIXVXOOYLDXLM-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H34N8O4/c1-8-9-14-35-22-23(33-25(35)29-15-17(2)30-26(38)40-28(4,5)6)34(7)27(39)36(24(22)37)16-21-31-18(3)19-12-10-11-13-20(19)32-21/h10-13,17H,14-16H2,1-7H3,(H,29,33)(H,30,38)/t17-/m1/s1.

What are the key properties of tert-butyl N-[(2R)-1-[[7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-8-yl]amino]propan-2-yl]carbamate?

tert-butyl N-[(2R)-1-[[7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-8-yl]amino]propan-2-yl]carbamate has a molecular weight of 546.63 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-1-[[7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-8-yl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 69062502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).