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-2-yl]acetonitrile

C₂₃H₃₂N₁₀ — CID 155053851

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-2-yl]acetonitrile

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-2-yl]acetonitrile (PubChem CID 155053851) has the molecular formula C₂₃H₃₂N₁₀ and a molecular weight of 448.58 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-2-yl]acetonitrile.

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-2-yl]acetonitrile
• PubChem CID: 155053851
• Molecular Formula: C₂₃H₃₂N₁₀
• Molecular Weight: 448.58 g/mol
• Exact Mass: 448.28
• 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-2-yl]acetonitrile
• SMILES: CCC[C@H](C)Nc1nc(N)c2ncc(Cc3cnc(N4CCNC(CC#N)C4)c(C)c3)n2n1
• InChI: InChI=1S/C23H32N10/c1-4-5-16(3)29-23-30-20(25)22-28-13-19(33(22)31-23)11-17-10-15(2)21(27-12-17)32-9-8-26-18(14-32)6-7-24/h10,12-13,16,18,26H,4-6,8-9,11,14H2,1-3H3,(H3,25,29,30,31)/t16-,18?/m0/s1
• InChIKey: UERYYTJEFZWNHZ-ATNAJCNCSA-N
• XLogP: 2.29
• TPSA: 133.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.58
LogP ≤ 5	2.29
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-2-yl]acetonitrile?

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-2-yl]acetonitrile (CID 155053851) 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-2-yl]acetonitrile.

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-2-yl]acetonitrile?

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-2-yl]acetonitrile is CCC[C@H](C)Nc1nc(N)c2ncc(Cc3cnc(N4CCNC(CC#N)C4)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-2-yl]acetonitrile?

The InChIKey is UERYYTJEFZWNHZ-ATNAJCNCSA-N. The full InChI is InChI=1S/C23H32N10/c1-4-5-16(3)29-23-30-20(25)22-28-13-19(33(22)31-23)11-17-10-15(2)21(27-12-17)32-9-8-26-18(14-32)6-7-24/h10,12-13,16,18,26H,4-6,8-9,11,14H2,1-3H3,(H3,25,29,30,31)/t16-,18?/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-2-yl]acetonitrile?

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-2-yl]acetonitrile has a molecular weight of 448.58 g/mol, XLogP of 2.29, 8 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-2-yl]acetonitrile is sourced from PubChem (CID 155053851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155053851 — identifiers, structure, computed properties (public domain)

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