1-[4-[5-[[4-amino-2-[(2S)-1,1-dideuteriopentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-2-(dimethylamino)ethanone

C25H37N9O2 — CID 168765152

About 1-[4-[5-[[4-amino-2-[(2S)-1,1-dideuteriopentan-2-yl]oxyimidazo[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-[(2S)-1,1-dideuteriopentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-2-(dimethylamino)ethanone (PubChem CID 168765152) has the molecular formula C25H37N9O2 and a molecular weight of 497.64 g/mol. Its IUPAC name is 1-[4-[5-[[4-amino-2-[(2S)-1,1-dideuteriopentan-2-yl]oxyimidazo[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-[(2S)-1,1-dideuteriopentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-2-(dimethylamino)ethanone
• PubChem CID: 168765152
• Molecular Formula: C25H37N9O2
• Molecular Weight: 497.64 g/mol
• Exact Mass: 497.32
• IUPAC Name: 1-[4-[5-[[4-amino-2-[(2S)-1,1-dideuteriopentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-2-(dimethylamino)ethanone
• SMILES: [2H]C([2H])[C@@H](CCC)Oc1nc(N)c2ncc(Cc3cnc(N4CCN(C(=O)CN(C)C)CC4)c(C)c3)n2n1
• InChI: InChI=1S/C25H37N9O2/c1-6-7-18(3)36-25-29-22(26)24-28-15-20(34(24)30-25)13-19-12-17(2)23(27-14-19)33-10-8-32(9-11-33)21(35)16-31(4)5/h12,14-15,18H,6-11,13,16H2,1-5H3,(H2,26,29,30)/t18-/m0/s1/i3D2
• InChIKey: PNTGQRXRMNIRHF-HWQCNHQRSA-N
• XLogP: 1.78
• TPSA: 118.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.64
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[[4-amino-2-[(2S)-1,1-dideuteriopentan-2-yl]oxyimidazo[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-[(2S)-1,1-dideuteriopentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-2-(dimethylamino)ethanone (CID 168765152) is 1-[4-[5-[[4-amino-2-[(2S)-1,1-dideuteriopentan-2-yl]oxyimidazo[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-[(2S)-1,1-dideuteriopentan-2-yl]oxyimidazo[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-[(2S)-1,1-dideuteriopentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-2-(dimethylamino)ethanone is [2H]C([2H])[C@@H](CCC)Oc1nc(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-[(2S)-1,1-dideuteriopentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-2-(dimethylamino)ethanone?

The InChIKey is PNTGQRXRMNIRHF-HWQCNHQRSA-N. The full InChI is InChI=1S/C25H37N9O2/c1-6-7-18(3)36-25-29-22(26)24-28-15-20(34(24)30-25)13-19-12-17(2)23(27-14-19)33-10-8-32(9-11-33)21(35)16-31(4)5/h12,14-15,18H,6-11,13,16H2,1-5H3,(H2,26,29,30)/t18-/m0/s1/i3D2.

What are the key properties of 1-[4-[5-[[4-amino-2-[(2S)-1,1-dideuteriopentan-2-yl]oxyimidazo[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-[(2S)-1,1-dideuteriopentan-2-yl]oxyimidazo[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 497.64 g/mol, XLogP of 1.78, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-[[4-amino-2-[(2S)-1,1-dideuteriopentan-2-yl]oxyimidazo[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 168765152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).