1-[4-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-2-pyridin-3-ylpiperazin-1-yl]ethanone

C31H33N9O2 — CID 130363082

About 1-[4-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-2-pyridin-3-ylpiperazin-1-yl]ethanone

1-[4-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-2-pyridin-3-ylpiperazin-1-yl]ethanone (PubChem CID 130363082) has the molecular formula C31H33N9O2 and a molecular weight of 563.67 g/mol. Its IUPAC name is 1-[4-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-2-pyridin-3-ylpiperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-2-pyridin-3-ylpiperazin-1-yl]ethanone
• PubChem CID: 130363082
• Molecular Formula: C31H33N9O2
• Molecular Weight: 563.67 g/mol
• Exact Mass: 563.28
• IUPAC Name: 1-[4-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-2-pyridin-3-ylpiperazin-1-yl]ethanone
• SMILES: CC(=O)N1CCN(c2cccc(-c3cc(-c4ccnn4C4CCOCC4)c4c(N)ncnn34)c2)CC1c1cccnc1
• InChI: InChI=1S/C31H33N9O2/c1-21(41)38-13-12-37(19-29(38)23-5-3-10-33-18-23)25-6-2-4-22(16-25)28-17-26(30-31(32)34-20-36-40(28)30)27-7-11-35-39(27)24-8-14-42-15-9-24/h2-7,10-11,16-18,20,24,29H,8-9,12-15,19H2,1H3,(H2,32,34,36)
• InChIKey: LFILCUQRTDBKGN-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 119.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.67
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-2-pyridin-3-ylpiperazin-1-yl]ethanone?

The IUPAC name of 1-[4-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-2-pyridin-3-ylpiperazin-1-yl]ethanone (CID 130363082) is 1-[4-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-2-pyridin-3-ylpiperazin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-2-pyridin-3-ylpiperazin-1-yl]ethanone?

The canonical SMILES for 1-[4-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-2-pyridin-3-ylpiperazin-1-yl]ethanone is CC(=O)N1CCN(c2cccc(-c3cc(-c4ccnn4C4CCOCC4)c4c(N)ncnn34)c2)CC1c1cccnc1.

What is the InChIKey of 1-[4-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-2-pyridin-3-ylpiperazin-1-yl]ethanone?

The InChIKey is LFILCUQRTDBKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N9O2/c1-21(41)38-13-12-37(19-29(38)23-5-3-10-33-18-23)25-6-2-4-22(16-25)28-17-26(30-31(32)34-20-36-40(28)30)27-7-11-35-39(27)24-8-14-42-15-9-24/h2-7,10-11,16-18,20,24,29H,8-9,12-15,19H2,1H3,(H2,32,34,36).

What are the key properties of 1-[4-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-2-pyridin-3-ylpiperazin-1-yl]ethanone?

1-[4-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-2-pyridin-3-ylpiperazin-1-yl]ethanone has a molecular weight of 563.67 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-2-pyridin-3-ylpiperazin-1-yl]ethanone is sourced from PubChem (CID 130363082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).