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

C26H40N10O — CID 157021828

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

1-[4-[5-[[4-amino-2-(heptan-4-ylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-2-(methylamino)ethanone (PubChem CID 157021828) has the molecular formula C26H40N10O and a molecular weight of 508.68 g/mol. Its IUPAC name is 1-[4-[5-[[4-amino-2-(heptan-4-ylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-2-(methylamino)ethanone.

Molecular Properties

• Compound Name: 1-[4-[5-[[4-amino-2-(heptan-4-ylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-2-(methylamino)ethanone
• PubChem CID: 157021828
• Molecular Formula: C26H40N10O
• Molecular Weight: 508.68 g/mol
• Exact Mass: 508.34
• IUPAC Name: 1-[4-[5-[[4-amino-2-(heptan-4-ylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-2-(methylamino)ethanone
• SMILES: CCCC(CCC)Nc1nc(N)c2ncc(Cc3cnc(N4CCN(C(=O)CNC)CC4)c(C)c3)n2n1
• InChI: InChI=1S/C26H40N10O/c1-5-7-20(8-6-2)31-26-32-23(27)25-30-16-21(36(25)33-26)14-19-13-18(3)24(29-15-19)35-11-9-34(10-12-35)22(37)17-28-4/h13,15-16,20,28H,5-12,14,17H2,1-4H3,(H3,27,31,32,33)
• InChIKey: VGJLZWVONOOHTF-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 129.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.68
LogP ≤ 5	2.25
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 1-[4-[5-[[4-amino-2-(heptan-4-ylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-2-(methylamino)ethanone?

The IUPAC name of 1-[4-[5-[[4-amino-2-(heptan-4-ylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-2-(methylamino)ethanone (CID 157021828) is 1-[4-[5-[[4-amino-2-(heptan-4-ylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-2-(methylamino)ethanone.

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

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

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

The InChIKey is VGJLZWVONOOHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N10O/c1-5-7-20(8-6-2)31-26-32-23(27)25-30-16-21(36(25)33-26)14-19-13-18(3)24(29-15-19)35-11-9-34(10-12-35)22(37)17-28-4/h13,15-16,20,28H,5-12,14,17H2,1-4H3,(H3,27,31,32,33).

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

1-[4-[5-[[4-amino-2-(heptan-4-ylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-2-(methylamino)ethanone has a molecular weight of 508.68 g/mol, XLogP of 2.25, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-[[4-amino-2-(heptan-4-ylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-2-(methylamino)ethanone is sourced from PubChem (CID 157021828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).