tert-butyl N-[1-[1-[2-(2-aminoanilino)-2-oxoethyl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate

C28H36N8O5 — CID 66754310

About tert-butyl N-[1-[1-[2-(2-aminoanilino)-2-oxoethyl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate

tert-butyl N-[1-[1-[2-(2-aminoanilino)-2-oxoethyl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate (PubChem CID 66754310) has the molecular formula C28H36N8O5 and a molecular weight of 564.65 g/mol. Its IUPAC name is tert-butyl N-[1-[1-[2-(2-aminoanilino)-2-oxoethyl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[1-[2-(2-aminoanilino)-2-oxoethyl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
• PubChem CID: 66754310
• Molecular Formula: C28H36N8O5
• Molecular Weight: 564.65 g/mol
• Exact Mass: 564.28
• IUPAC Name: tert-butyl N-[1-[1-[2-(2-aminoanilino)-2-oxoethyl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
• SMILES: CC#CCn1c(N2CCCC(NC(=O)OC(C)(C)C)C2)nc2c1c(=O)n(CC(=O)Nc1ccccc1N)c(=O)n2C
• InChI: InChI=1S/C28H36N8O5/c1-6-7-15-35-22-23(32-25(35)34-14-10-11-18(16-34)30-26(39)41-28(2,3)4)33(5)27(40)36(24(22)38)17-21(37)31-20-13-9-8-12-19(20)29/h8-9,12-13,18H,10-11,14-17,29H2,1-5H3,(H,30,39)(H,31,37)
• InChIKey: XICDDKPGSIJZLF-UHFFFAOYSA-N
• XLogP: 1.63
• TPSA: 158.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.65
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[1-[1-[2-(2-aminoanilino)-2-oxoethyl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate (CID 66754310) is tert-butyl N-[1-[1-[2-(2-aminoanilino)-2-oxoethyl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[1-[2-(2-aminoanilino)-2-oxoethyl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate is CC#CCn1c(N2CCCC(NC(=O)OC(C)(C)C)C2)nc2c1c(=O)n(CC(=O)Nc1ccccc1N)c(=O)n2C.

What is the InChIKey of tert-butyl N-[1-[1-[2-(2-aminoanilino)-2-oxoethyl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate?

The InChIKey is XICDDKPGSIJZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N8O5/c1-6-7-15-35-22-23(32-25(35)34-14-10-11-18(16-34)30-26(39)41-28(2,3)4)33(5)27(40)36(24(22)38)17-21(37)31-20-13-9-8-12-19(20)29/h8-9,12-13,18H,10-11,14-17,29H2,1-5H3,(H,30,39)(H,31,37).

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

tert-butyl N-[1-[1-[2-(2-aminoanilino)-2-oxoethyl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate has a molecular weight of 564.65 g/mol, XLogP of 1.63, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[1-[2-(2-aminoanilino)-2-oxoethyl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 66754310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).