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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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[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
SMILESCCC(CC)Nc1nc(N)c2ncc(Cc3cnc(N4CCN(C(=O)CN(C)C)CC4)c(C)c3)n2n1
InChIInChI=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)
InChIKeyOJPSSEUAEXOEPO-UHFFFAOYSA-N
MW494.65 g/mol
LogP1.81
Rot. Bonds9

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 Name1-[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 CID157021629
Molecular FormulaC25H38N10O
Molecular Weight494.65 g/mol
Exact Mass494.32
IUPAC Name1-[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
SMILESCCC(CC)Nc1nc(N)c2ncc(Cc3cnc(N4CCN(C(=O)CN(C)C)CC4)c(C)c3)n2n1
InChIInChI=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)
InChIKeyOJPSSEUAEXOEPO-UHFFFAOYSA-N
XLogP1.81
TPSA120.81 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.65
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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).

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