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

C25H38N10O — CID 157021629

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

1-[4-[5-[[4-amino-2-(pentan-3-ylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-2-(dimethylamino)ethanone (PubChem CID 157021629) has the molecular formula C25H38N10O and a molecular weight of 494.65 g/mol. Its IUPAC name is 1-[4-[5-[[4-amino-2-(pentan-3-ylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-2-(dimethylamino)ethanone.

Molecular Properties

• Compound Name: 1-[4-[5-[[4-amino-2-(pentan-3-ylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-2-(dimethylamino)ethanone
• PubChem CID: 157021629
• Molecular Formula: C25H38N10O
• Molecular Weight: 494.65 g/mol
• Exact Mass: 494.32
• IUPAC Name: 1-[4-[5-[[4-amino-2-(pentan-3-ylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-2-(dimethylamino)ethanone
• SMILES: CCC(CC)Nc1nc(N)c2ncc(Cc3cnc(N4CCN(C(=O)CN(C)C)CC4)c(C)c3)n2n1
• InChI: InChI=1S/C25H38N10O/c1-6-19(7-2)29-25-30-22(26)24-28-15-20(35(24)31-25)13-18-12-17(3)23(27-14-18)34-10-8-33(9-11-34)21(36)16-32(4)5/h12,14-15,19H,6-11,13,16H2,1-5H3,(H3,26,29,30,31)
• InChIKey: OJPSSEUAEXOEPO-UHFFFAOYSA-N
• XLogP: 1.81
• TPSA: 120.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.65
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	2
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 1-[4-[5-[[4-amino-2-(pentan-3-ylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-2-(dimethylamino)ethanone?

The IUPAC name of 1-[4-[5-[[4-amino-2-(pentan-3-ylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-2-(dimethylamino)ethanone (CID 157021629) is 1-[4-[5-[[4-amino-2-(pentan-3-ylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-2-(dimethylamino)ethanone.

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

The canonical SMILES for 1-[4-[5-[[4-amino-2-(pentan-3-ylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-2-(dimethylamino)ethanone is CCC(CC)Nc1nc(N)c2ncc(Cc3cnc(N4CCN(C(=O)CN(C)C)CC4)c(C)c3)n2n1.

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

The InChIKey is OJPSSEUAEXOEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N10O/c1-6-19(7-2)29-25-30-22(26)24-28-15-20(35(24)31-25)13-18-12-17(3)23(27-14-18)34-10-8-33(9-11-34)21(36)16-32(4)5/h12,14-15,19H,6-11,13,16H2,1-5H3,(H3,26,29,30,31).

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

1-[4-[5-[[4-amino-2-(pentan-3-ylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-2-(dimethylamino)ethanone has a molecular weight of 494.65 g/mol, XLogP of 1.81, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-[[4-amino-2-(pentan-3-ylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-2-(dimethylamino)ethanone is sourced from PubChem (CID 157021629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).