tert-butyl N-[2-[4-[5-[[4-amino-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-N-methylcarbamate

C29H43N9O4 — CID 162349191

About tert-butyl N-[2-[4-[5-[[4-amino-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-N-methylcarbamate

tert-butyl N-[2-[4-[5-[[4-amino-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-N-methylcarbamate (PubChem CID 162349191) has the molecular formula C29H43N9O4 and a molecular weight of 581.72 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[5-[[4-amino-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[4-[5-[[4-amino-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-N-methylcarbamate
• PubChem CID: 162349191
• Molecular Formula: C29H43N9O4
• Molecular Weight: 581.72 g/mol
• Exact Mass: 581.34
• IUPAC Name: tert-butyl N-[2-[4-[5-[[4-amino-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-N-methylcarbamate
• SMILES: CCC[C@H](C)Oc1nc(N)c2ncc(Cc3cnc(N4CCN(C(=O)CN(C)C(=O)OC(C)(C)C)CC4)c(C)c3)n2n1
• InChI: InChI=1S/C29H43N9O4/c1-8-9-20(3)41-27-33-24(30)26-32-17-22(38(26)34-27)15-21-14-19(2)25(31-16-21)37-12-10-36(11-13-37)23(39)18-35(7)28(40)42-29(4,5)6/h14,16-17,20H,8-13,15,18H2,1-7H3,(H2,30,33,34)/t20-/m0/s1
• InChIKey: AZITYEOAIYWSSS-FQEVSTJZSA-N
• XLogP: 3.08
• TPSA: 144.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.72
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[5-[[4-amino-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[2-[4-[5-[[4-amino-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-N-methylcarbamate (CID 162349191) is tert-butyl N-[2-[4-[5-[[4-amino-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[2-[4-[5-[[4-amino-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[2-[4-[5-[[4-amino-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-N-methylcarbamate is CCC[C@H](C)Oc1nc(N)c2ncc(Cc3cnc(N4CCN(C(=O)CN(C)C(=O)OC(C)(C)C)CC4)c(C)c3)n2n1.

What is the InChIKey of tert-butyl N-[2-[4-[5-[[4-amino-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-N-methylcarbamate?

The InChIKey is AZITYEOAIYWSSS-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H43N9O4/c1-8-9-20(3)41-27-33-24(30)26-32-17-22(38(26)34-27)15-21-14-19(2)25(31-16-21)37-12-10-36(11-13-37)23(39)18-35(7)28(40)42-29(4,5)6/h14,16-17,20H,8-13,15,18H2,1-7H3,(H2,30,33,34)/t20-/m0/s1.

What are the key properties of tert-butyl N-[2-[4-[5-[[4-amino-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-N-methylcarbamate?

tert-butyl N-[2-[4-[5-[[4-amino-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-N-methylcarbamate has a molecular weight of 581.72 g/mol, XLogP of 3.08, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[4-[5-[[4-amino-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-N-methylcarbamate is sourced from PubChem (CID 162349191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).