2-[4-[5-[[4-amino-2-[[(2S)-pentan-2-yl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]ethanol

C23H35N9O — CID 155046452

About 2-[4-[5-[[4-amino-2-[[(2S)-pentan-2-yl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]ethanol

2-[4-[5-[[4-amino-2-[[(2S)-pentan-2-yl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]ethanol (PubChem CID 155046452) has the molecular formula C23H35N9O and a molecular weight of 453.60 g/mol. Its IUPAC name is 2-[4-[5-[[4-amino-2-[[(2S)-pentan-2-yl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]ethanol.

Molecular Properties

• Compound Name: 2-[4-[5-[[4-amino-2-[[(2S)-pentan-2-yl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]ethanol
• PubChem CID: 155046452
• Molecular Formula: C23H35N9O
• Molecular Weight: 453.60 g/mol
• Exact Mass: 453.30
• IUPAC Name: 2-[4-[5-[[4-amino-2-[[(2S)-pentan-2-yl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]ethanol
• SMILES: CCC[C@H](C)Nc1nc(N)c2ncc(Cc3cnc(N4CCN(CCO)CC4)c(C)c3)n2n1
• InChI: InChI=1S/C23H35N9O/c1-4-5-17(3)27-23-28-20(24)22-26-15-19(32(22)29-23)13-18-12-16(2)21(25-14-18)31-8-6-30(7-9-31)10-11-33/h12,14-15,17,33H,4-11,13H2,1-3H3,(H3,24,27,28,29)/t17-/m0/s1
• InChIKey: ZYPJJCLHMMDLQM-KRWDZBQOSA-N
• XLogP: 1.72
• TPSA: 120.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.60
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[[4-amino-2-[[(2S)-pentan-2-yl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]ethanol?

The IUPAC name of 2-[4-[5-[[4-amino-2-[[(2S)-pentan-2-yl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]ethanol (CID 155046452) is 2-[4-[5-[[4-amino-2-[[(2S)-pentan-2-yl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]ethanol.

What is the SMILES notation for 2-[4-[5-[[4-amino-2-[[(2S)-pentan-2-yl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]ethanol?

The canonical SMILES for 2-[4-[5-[[4-amino-2-[[(2S)-pentan-2-yl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]ethanol is CCC[C@H](C)Nc1nc(N)c2ncc(Cc3cnc(N4CCN(CCO)CC4)c(C)c3)n2n1.

What is the InChIKey of 2-[4-[5-[[4-amino-2-[[(2S)-pentan-2-yl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]ethanol?

The InChIKey is ZYPJJCLHMMDLQM-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H35N9O/c1-4-5-17(3)27-23-28-20(24)22-26-15-19(32(22)29-23)13-18-12-16(2)21(25-14-18)31-8-6-30(7-9-31)10-11-33/h12,14-15,17,33H,4-11,13H2,1-3H3,(H3,24,27,28,29)/t17-/m0/s1.

What are the key properties of 2-[4-[5-[[4-amino-2-[[(2S)-pentan-2-yl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]ethanol?

2-[4-[5-[[4-amino-2-[[(2S)-pentan-2-yl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]ethanol has a molecular weight of 453.60 g/mol, XLogP of 1.72, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-[[4-amino-2-[[(2S)-pentan-2-yl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 155046452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).