1-[4-amino-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-[4-[5-(methoxymethyl)-1H-pyrazol-3-yl]cyclohexyl]ethanone

C25H29N7O3 — CID 161075921

About 1-[4-amino-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-[4-[5-(methoxymethyl)-1H-pyrazol-3-yl]cyclohexyl]ethanone

1-[4-amino-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-[4-[5-(methoxymethyl)-1H-pyrazol-3-yl]cyclohexyl]ethanone (PubChem CID 161075921) has the molecular formula C25H29N7O3 and a molecular weight of 475.55 g/mol. Its IUPAC name is 1-[4-amino-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-[4-[5-(methoxymethyl)-1H-pyrazol-3-yl]cyclohexyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-amino-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-[4-[5-(methoxymethyl)-1H-pyrazol-3-yl]cyclohexyl]ethanone
• PubChem CID: 161075921
• Molecular Formula: C25H29N7O3
• Molecular Weight: 475.55 g/mol
• Exact Mass: 475.23
• IUPAC Name: 1-[4-amino-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-[4-[5-(methoxymethyl)-1H-pyrazol-3-yl]cyclohexyl]ethanone
• SMILES: COCc1cc(C2CCC(CC(=O)c3cc(-c4ccnc(OC)c4)n4ncnc(N)c34)CC2)n[nH]1
• InChI: InChI=1S/C25H29N7O3/c1-34-13-18-11-20(31-30-18)16-5-3-15(4-6-16)9-22(33)19-12-21(17-7-8-27-23(10-17)35-2)32-24(19)25(26)28-14-29-32/h7-8,10-12,14-16H,3-6,9,13H2,1-2H3,(H,30,31)(H2,26,28,29)
• InChIKey: UFGRPNGSGIIEHJ-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 133.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.55
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-[4-[5-(methoxymethyl)-1H-pyrazol-3-yl]cyclohexyl]ethanone?

The IUPAC name of 1-[4-amino-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-[4-[5-(methoxymethyl)-1H-pyrazol-3-yl]cyclohexyl]ethanone (CID 161075921) is 1-[4-amino-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-[4-[5-(methoxymethyl)-1H-pyrazol-3-yl]cyclohexyl]ethanone.

What is the SMILES notation for 1-[4-amino-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-[4-[5-(methoxymethyl)-1H-pyrazol-3-yl]cyclohexyl]ethanone?

The canonical SMILES for 1-[4-amino-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-[4-[5-(methoxymethyl)-1H-pyrazol-3-yl]cyclohexyl]ethanone is COCc1cc(C2CCC(CC(=O)c3cc(-c4ccnc(OC)c4)n4ncnc(N)c34)CC2)n[nH]1.

What is the InChIKey of 1-[4-amino-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-[4-[5-(methoxymethyl)-1H-pyrazol-3-yl]cyclohexyl]ethanone?

The InChIKey is UFGRPNGSGIIEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O3/c1-34-13-18-11-20(31-30-18)16-5-3-15(4-6-16)9-22(33)19-12-21(17-7-8-27-23(10-17)35-2)32-24(19)25(26)28-14-29-32/h7-8,10-12,14-16H,3-6,9,13H2,1-2H3,(H,30,31)(H2,26,28,29).

What are the key properties of 1-[4-amino-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-[4-[5-(methoxymethyl)-1H-pyrazol-3-yl]cyclohexyl]ethanone?

1-[4-amino-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-[4-[5-(methoxymethyl)-1H-pyrazol-3-yl]cyclohexyl]ethanone has a molecular weight of 475.55 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-amino-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-[4-[5-(methoxymethyl)-1H-pyrazol-3-yl]cyclohexyl]ethanone is sourced from PubChem (CID 161075921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).