(2S)-2-amino-1-[4-[5-[(4-amino-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl)methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-4-methylpentan-1-one

C26H39N9O2 — CID 155046449

About (2S)-2-amino-1-[4-[5-[(4-amino-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl)methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-4-methylpentan-1-one

(2S)-2-amino-1-[4-[5-[(4-amino-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl)methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-4-methylpentan-1-one (PubChem CID 155046449) has the molecular formula C26H39N9O2 and a molecular weight of 509.66 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-[5-[(4-amino-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl)methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-4-methylpentan-1-one.

Molecular Properties

• Compound Name: (2S)-2-amino-1-[4-[5-[(4-amino-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl)methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-4-methylpentan-1-one
• PubChem CID: 155046449
• Molecular Formula: C26H39N9O2
• Molecular Weight: 509.66 g/mol
• Exact Mass: 509.32
• IUPAC Name: (2S)-2-amino-1-[4-[5-[(4-amino-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl)methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-4-methylpentan-1-one
• SMILES: CCCCOc1nc(N)c2ncc(Cc3cnc(N4CCN(C(=O)[C@@H](N)CC(C)C)CC4)c(C)c3)n2n1
• InChI: InChI=1S/C26H39N9O2/c1-5-6-11-37-26-31-22(28)24-30-16-20(35(24)32-26)14-19-13-18(4)23(29-15-19)33-7-9-34(10-8-33)25(36)21(27)12-17(2)3/h13,15-17,21H,5-12,14,27H2,1-4H3,(H2,28,31,32)/t21-/m0/s1
• InChIKey: AECNYJDNHDDALQ-NRFANRHFSA-N
• XLogP: 2.20
• TPSA: 140.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.66
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-2-amino-1-[4-[5-[(4-amino-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl)methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-4-methylpentan-1-one (CID 155046449) is (2S)-2-amino-1-[4-[5-[(4-amino-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl)methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-4-methylpentan-1-one.

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

The canonical SMILES for (2S)-2-amino-1-[4-[5-[(4-amino-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl)methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-4-methylpentan-1-one is CCCCOc1nc(N)c2ncc(Cc3cnc(N4CCN(C(=O)[C@@H](N)CC(C)C)CC4)c(C)c3)n2n1.

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

The InChIKey is AECNYJDNHDDALQ-NRFANRHFSA-N. The full InChI is InChI=1S/C26H39N9O2/c1-5-6-11-37-26-31-22(28)24-30-16-20(35(24)32-26)14-19-13-18(4)23(29-15-19)33-7-9-34(10-8-33)25(36)21(27)12-17(2)3/h13,15-17,21H,5-12,14,27H2,1-4H3,(H2,28,31,32)/t21-/m0/s1.

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

(2S)-2-amino-1-[4-[5-[(4-amino-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl)methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-4-methylpentan-1-one has a molecular weight of 509.66 g/mol, XLogP of 2.20, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-1-[4-[5-[(4-amino-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl)methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-4-methylpentan-1-one is sourced from PubChem (CID 155046449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).