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

C29H36N8O4 — CID 66753277

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

tert-butyl N-[1-[7-but-2-ynyl-3-methyl-1-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate (PubChem CID 66753277) has the molecular formula C29H36N8O4 and a molecular weight of 560.66 g/mol. Its IUPAC name is tert-butyl N-[1-[7-but-2-ynyl-3-methyl-1-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[7-but-2-ynyl-3-methyl-1-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
• PubChem CID: 66753277
• Molecular Formula: C29H36N8O4
• Molecular Weight: 560.66 g/mol
• Exact Mass: 560.29
• IUPAC Name: tert-butyl N-[1-[7-but-2-ynyl-3-methyl-1-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
• SMILES: CC#CCn1c(N2CCCC(NC(=O)OC(C)(C)C)C2)nc2c1c(=O)n(Cc1cn3ccc(C)cc3n1)c(=O)n2C
• InChI: InChI=1S/C29H36N8O4/c1-7-8-13-36-23-24(32-26(36)35-12-9-10-20(16-35)31-27(39)41-29(3,4)5)33(6)28(40)37(25(23)38)18-21-17-34-14-11-19(2)15-22(34)30-21/h11,14-15,17,20H,9-10,12-13,16,18H2,1-6H3,(H,31,39)
• InChIKey: ITCVLCAEFCLAFH-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 120.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.66
LogP ≤ 5	2.42
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-1-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[7-but-2-ynyl-3-methyl-1-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate (CID 66753277) is tert-butyl N-[1-[7-but-2-ynyl-3-methyl-1-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[7-but-2-ynyl-3-methyl-1-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate is CC#CCn1c(N2CCCC(NC(=O)OC(C)(C)C)C2)nc2c1c(=O)n(Cc1cn3ccc(C)cc3n1)c(=O)n2C.

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

The InChIKey is ITCVLCAEFCLAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N8O4/c1-7-8-13-36-23-24(32-26(36)35-12-9-10-20(16-35)31-27(39)41-29(3,4)5)33(6)28(40)37(25(23)38)18-21-17-34-14-11-19(2)15-22(34)30-21/h11,14-15,17,20H,9-10,12-13,16,18H2,1-6H3,(H,31,39).

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

tert-butyl N-[1-[7-but-2-ynyl-3-methyl-1-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate has a molecular weight of 560.66 g/mol, XLogP of 2.42, 5 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-1-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 66753277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).