1-[4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]ethanone

C25H38N4O2 — CID 161207289

About 1-[4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]ethanone

1-[4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]ethanone (PubChem CID 161207289) has the molecular formula C25H38N4O2 and a molecular weight of 426.61 g/mol. Its IUPAC name is 1-[4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]ethanone
• PubChem CID: 161207289
• Molecular Formula: C25H38N4O2
• Molecular Weight: 426.61 g/mol
• Exact Mass: 426.30
• IUPAC Name: 1-[4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]ethanone
• SMILES: COC[C@H](C)Nc1ncc2c(C3CCC(C(C)=O)CC3)cc(C3CCC(C)CC3)n2n1
• InChI: InChI=1S/C25H38N4O2/c1-16-5-7-21(8-6-16)23-13-22(20-11-9-19(10-12-20)18(3)30)24-14-26-25(28-29(23)24)27-17(2)15-31-4/h13-14,16-17,19-21H,5-12,15H2,1-4H3,(H,27,28)/t16?,17-,19?,20?,21?/m0/s1
• InChIKey: SKGKDADQPAHSLY-VTOWBOPJSA-N
• XLogP: 5.33
• TPSA: 68.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.61
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]ethanone?

The IUPAC name of 1-[4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]ethanone (CID 161207289) is 1-[4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]ethanone.

What is the SMILES notation for 1-[4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]ethanone?

The canonical SMILES for 1-[4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]ethanone is COC[C@H](C)Nc1ncc2c(C3CCC(C(C)=O)CC3)cc(C3CCC(C)CC3)n2n1.

What is the InChIKey of 1-[4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]ethanone?

The InChIKey is SKGKDADQPAHSLY-VTOWBOPJSA-N. The full InChI is InChI=1S/C25H38N4O2/c1-16-5-7-21(8-6-16)23-13-22(20-11-9-19(10-12-20)18(3)30)24-14-26-25(28-29(23)24)27-17(2)15-31-4/h13-14,16-17,19-21H,5-12,15H2,1-4H3,(H,27,28)/t16?,17-,19?,20?,21?/m0/s1.

What are the key properties of 1-[4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]ethanone?

1-[4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]ethanone has a molecular weight of 426.61 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]ethanone is sourced from PubChem (CID 161207289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).