4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-1H-pyridin-2-one

C21H23N7O3 — CID 155178803

About 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-1H-pyridin-2-one

4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-1H-pyridin-2-one (PubChem CID 155178803) has the molecular formula C21H23N7O3 and a molecular weight of 421.46 g/mol. Its IUPAC name is 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-1H-pyridin-2-one
• PubChem CID: 155178803
• Molecular Formula: C21H23N7O3
• Molecular Weight: 421.46 g/mol
• Exact Mass: 421.19
• IUPAC Name: 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-1H-pyridin-2-one
• SMILES: COC[C@H](C)Nc1ncc2c(-c3cnn(C4COC4)c3)cc(-c3cc[nH]c(=O)c3)n2n1
• InChI: InChI=1S/C21H23N7O3/c1-13(10-30-2)25-21-23-8-19-17(15-7-24-27(9-15)16-11-31-12-16)6-18(28(19)26-21)14-3-4-22-20(29)5-14/h3-9,13,16H,10-12H2,1-2H3,(H,22,29)(H,25,26)/t13-/m0/s1
• InChIKey: LVTOHLIVQNFCNM-ZDUSSCGKSA-N
• XLogP: 1.97
• TPSA: 111.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.46
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-1H-pyridin-2-one?

The IUPAC name of 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-1H-pyridin-2-one (CID 155178803) is 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-1H-pyridin-2-one.

What is the SMILES notation for 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-1H-pyridin-2-one?

The canonical SMILES for 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-1H-pyridin-2-one is COC[C@H](C)Nc1ncc2c(-c3cnn(C4COC4)c3)cc(-c3cc[nH]c(=O)c3)n2n1.

What is the InChIKey of 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-1H-pyridin-2-one?

The InChIKey is LVTOHLIVQNFCNM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H23N7O3/c1-13(10-30-2)25-21-23-8-19-17(15-7-24-27(9-15)16-11-31-12-16)6-18(28(19)26-21)14-3-4-22-20(29)5-14/h3-9,13,16H,10-12H2,1-2H3,(H,22,29)(H,25,26)/t13-/m0/s1.

What are the key properties of 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-1H-pyridin-2-one?

4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-1H-pyridin-2-one has a molecular weight of 421.46 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-1H-pyridin-2-one is sourced from PubChem (CID 155178803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).