tert-butyl 2-[8-(3-aminopiperidin-1-yl)-7-ethyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-3-yl]acetate

C28H36N8O4 — CID 71030794

About tert-butyl 2-[8-(3-aminopiperidin-1-yl)-7-ethyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-3-yl]acetate

tert-butyl 2-[8-(3-aminopiperidin-1-yl)-7-ethyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-3-yl]acetate (PubChem CID 71030794) has the molecular formula C28H36N8O4 and a molecular weight of 548.65 g/mol. Its IUPAC name is tert-butyl 2-[8-(3-aminopiperidin-1-yl)-7-ethyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-3-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[8-(3-aminopiperidin-1-yl)-7-ethyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-3-yl]acetate
• PubChem CID: 71030794
• Molecular Formula: C28H36N8O4
• Molecular Weight: 548.65 g/mol
• Exact Mass: 548.29
• IUPAC Name: tert-butyl 2-[8-(3-aminopiperidin-1-yl)-7-ethyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-3-yl]acetate
• SMILES: CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2CC(=O)OC(C)(C)C
• InChI: InChI=1S/C28H36N8O4/c1-6-34-23-24(32-26(34)33-13-9-10-18(29)14-33)35(16-22(37)40-28(3,4)5)27(39)36(25(23)38)15-21-30-17(2)19-11-7-8-12-20(19)31-21/h7-8,11-12,18H,6,9-10,13-16,29H2,1-5H3
• InChIKey: IHGYOGHSHAWCHS-UHFFFAOYSA-N
• XLogP: 1.95
• TPSA: 143.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.65
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[8-(3-aminopiperidin-1-yl)-7-ethyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-3-yl]acetate?

The IUPAC name of tert-butyl 2-[8-(3-aminopiperidin-1-yl)-7-ethyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-3-yl]acetate (CID 71030794) is tert-butyl 2-[8-(3-aminopiperidin-1-yl)-7-ethyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-3-yl]acetate.

What is the SMILES notation for tert-butyl 2-[8-(3-aminopiperidin-1-yl)-7-ethyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-3-yl]acetate?

The canonical SMILES for tert-butyl 2-[8-(3-aminopiperidin-1-yl)-7-ethyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-3-yl]acetate is CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2CC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-[8-(3-aminopiperidin-1-yl)-7-ethyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-3-yl]acetate?

The InChIKey is IHGYOGHSHAWCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N8O4/c1-6-34-23-24(32-26(34)33-13-9-10-18(29)14-33)35(16-22(37)40-28(3,4)5)27(39)36(25(23)38)15-21-30-17(2)19-11-7-8-12-20(19)31-21/h7-8,11-12,18H,6,9-10,13-16,29H2,1-5H3.

What are the key properties of tert-butyl 2-[8-(3-aminopiperidin-1-yl)-7-ethyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-3-yl]acetate?

tert-butyl 2-[8-(3-aminopiperidin-1-yl)-7-ethyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-3-yl]acetate has a molecular weight of 548.65 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[8-(3-aminopiperidin-1-yl)-7-ethyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-3-yl]acetate is sourced from PubChem (CID 71030794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).