tert-butyl 4-[2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-6-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-7-yl]piperazine-1-carboxylate;ethane

C27H34FN7O3 — CID 172601447

About tert-butyl 4-[2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-6-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-7-yl]piperazine-1-carboxylate;ethane

tert-butyl 4-[2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-6-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-7-yl]piperazine-1-carboxylate;ethane (PubChem CID 172601447) has the molecular formula C27H34FN7O3 and a molecular weight of 523.61 g/mol. Its IUPAC name is tert-butyl 4-[2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-6-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-7-yl]piperazine-1-carboxylate;ethane.

Molecular Properties

• Compound Name: tert-butyl 4-[2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-6-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-7-yl]piperazine-1-carboxylate;ethane
• PubChem CID: 172601447
• Molecular Formula: C27H34FN7O3
• Molecular Weight: 523.61 g/mol
• Exact Mass: 523.27
• IUPAC Name: tert-butyl 4-[2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-6-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-7-yl]piperazine-1-carboxylate;ethane
• SMILES: CC.Cc1cn2cc(-c3nc(=O)n4c(C)c(N5CCN(C(=O)OC(C)(C)C)CC5)ccc4n3)cc(F)c2n1
• InChI: InChI=1S/C25H28FN7O3.C2H6/c1-15-13-32-14-17(12-18(26)22(32)27-15)21-28-20-7-6-19(16(2)33(20)23(34)29-21)30-8-10-31(11-9-30)24(35)36-25(3,4)5;1-2/h6-7,12-14H,8-11H2,1-5H3;1-2H3
• InChIKey: IZCYWYCGWAFZDP-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 97.34 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.61
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-6-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-7-yl]piperazine-1-carboxylate;ethane?

The IUPAC name of tert-butyl 4-[2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-6-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-7-yl]piperazine-1-carboxylate;ethane (CID 172601447) is tert-butyl 4-[2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-6-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-7-yl]piperazine-1-carboxylate;ethane.

What is the SMILES notation for tert-butyl 4-[2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-6-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-7-yl]piperazine-1-carboxylate;ethane?

The canonical SMILES for tert-butyl 4-[2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-6-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-7-yl]piperazine-1-carboxylate;ethane is CC.Cc1cn2cc(-c3nc(=O)n4c(C)c(N5CCN(C(=O)OC(C)(C)C)CC5)ccc4n3)cc(F)c2n1.

What is the InChIKey of tert-butyl 4-[2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-6-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-7-yl]piperazine-1-carboxylate;ethane?

The InChIKey is IZCYWYCGWAFZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN7O3.C2H6/c1-15-13-32-14-17(12-18(26)22(32)27-15)21-28-20-7-6-19(16(2)33(20)23(34)29-21)30-8-10-31(11-9-30)24(35)36-25(3,4)5;1-2/h6-7,12-14H,8-11H2,1-5H3;1-2H3.

What are the key properties of tert-butyl 4-[2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-6-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-7-yl]piperazine-1-carboxylate;ethane?

tert-butyl 4-[2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-6-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-7-yl]piperazine-1-carboxylate;ethane has a molecular weight of 523.61 g/mol, XLogP of 4.24, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-6-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-7-yl]piperazine-1-carboxylate;ethane is sourced from PubChem (CID 172601447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).