1-[5-[4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]imidazol-1-yl]-2,3-dimethoxyphenyl]ethanone

C24H27N7O4 — CID 142498489

About 1-[5-[4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]imidazol-1-yl]-2,3-dimethoxyphenyl]ethanone

1-[5-[4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]imidazol-1-yl]-2,3-dimethoxyphenyl]ethanone (PubChem CID 142498489) has the molecular formula C24H27N7O4 and a molecular weight of 477.53 g/mol. Its IUPAC name is 1-[5-[4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]imidazol-1-yl]-2,3-dimethoxyphenyl]ethanone.

Molecular Properties

• Compound Name: 1-[5-[4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]imidazol-1-yl]-2,3-dimethoxyphenyl]ethanone
• PubChem CID: 142498489
• Molecular Formula: C24H27N7O4
• Molecular Weight: 477.53 g/mol
• Exact Mass: 477.21
• IUPAC Name: 1-[5-[4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]imidazol-1-yl]-2,3-dimethoxyphenyl]ethanone
• SMILES: COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4cccn4n3)c2)cc(C(C)=O)c1OC
• InChI: InChI=1S/C24H27N7O4/c1-15(33)18-10-17(11-20(34-2)22(18)35-3)29-12-21(25-14-29)26-24-27-23(19-7-5-9-31(19)28-24)30-8-4-6-16(30)13-32/h5,7,9-12,14,16,32H,4,6,8,13H2,1-3H3,(H,26,28)/t16-/m0/s1
• InChIKey: OHOPHJVWNVMSAV-INIZCTEOSA-N
• XLogP: 2.84
• TPSA: 119.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.53
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]imidazol-1-yl]-2,3-dimethoxyphenyl]ethanone?

The IUPAC name of 1-[5-[4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]imidazol-1-yl]-2,3-dimethoxyphenyl]ethanone (CID 142498489) is 1-[5-[4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]imidazol-1-yl]-2,3-dimethoxyphenyl]ethanone.

What is the SMILES notation for 1-[5-[4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]imidazol-1-yl]-2,3-dimethoxyphenyl]ethanone?

The canonical SMILES for 1-[5-[4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]imidazol-1-yl]-2,3-dimethoxyphenyl]ethanone is COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4cccn4n3)c2)cc(C(C)=O)c1OC.

What is the InChIKey of 1-[5-[4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]imidazol-1-yl]-2,3-dimethoxyphenyl]ethanone?

The InChIKey is OHOPHJVWNVMSAV-INIZCTEOSA-N. The full InChI is InChI=1S/C24H27N7O4/c1-15(33)18-10-17(11-20(34-2)22(18)35-3)29-12-21(25-14-29)26-24-27-23(19-7-5-9-31(19)28-24)30-8-4-6-16(30)13-32/h5,7,9-12,14,16,32H,4,6,8,13H2,1-3H3,(H,26,28)/t16-/m0/s1.

What are the key properties of 1-[5-[4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]imidazol-1-yl]-2,3-dimethoxyphenyl]ethanone?

1-[5-[4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]imidazol-1-yl]-2,3-dimethoxyphenyl]ethanone has a molecular weight of 477.53 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]imidazol-1-yl]-2,3-dimethoxyphenyl]ethanone is sourced from PubChem (CID 142498489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).