4-acetyl-1-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]piperazin-2-one

C26H28N8O3 — CID 130363656

IUPAC4-acetyl-1-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]piperazin-2-one
SMILESCC(=O)N1CCN(c2cccc(-c3cc(-c4ccnn4C4CCOCC4)c4c(N)ncnn34)c2)C(=O)C1
InChIInChI=1S/C26H28N8O3/c1-17(35)31-9-10-32(24(36)15-31)20-4-2-3-18(13-20)23-14-21(25-26(27)28-16-30-34(23)25)22-5-8-29-33(22)19-6-11-37-12-7-19/h2-5,8,13-14,16,19H,6-7,9-12,15H2,1H3,(H2,27,28,30)
InChIKeyDQCGXRBVHKPVJK-UHFFFAOYSA-N
MW500.56 g/mol
LogP2.39
Rot. Bonds4

About 4-acetyl-1-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]piperazin-2-one

4-acetyl-1-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]piperazin-2-one (PubChem CID 130363656) has the molecular formula C26H28N8O3 and a molecular weight of 500.56 g/mol. Its IUPAC name is 4-acetyl-1-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]piperazin-2-one.

Molecular Properties

Compound Name4-acetyl-1-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]piperazin-2-one
PubChem CID130363656
Molecular FormulaC26H28N8O3
Molecular Weight500.56 g/mol
Exact Mass500.23
IUPAC Name4-acetyl-1-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]piperazin-2-one
SMILESCC(=O)N1CCN(c2cccc(-c3cc(-c4ccnn4C4CCOCC4)c4c(N)ncnn34)c2)C(=O)C1
InChIInChI=1S/C26H28N8O3/c1-17(35)31-9-10-32(24(36)15-31)20-4-2-3-18(13-20)23-14-21(25-26(27)28-16-30-34(23)25)22-5-8-29-33(22)19-6-11-37-12-7-19/h2-5,8,13-14,16,19H,6-7,9-12,15H2,1H3,(H2,27,28,30)
InChIKeyDQCGXRBVHKPVJK-UHFFFAOYSA-N
XLogP2.39
TPSA123.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.56
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-acetyl-1-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]piperazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-1-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]piperazin-2-one?
The IUPAC name of 4-acetyl-1-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]piperazin-2-one (CID 130363656) is 4-acetyl-1-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]piperazin-2-one.
What is the SMILES notation for 4-acetyl-1-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]piperazin-2-one?
The canonical SMILES for 4-acetyl-1-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]piperazin-2-one is CC(=O)N1CCN(c2cccc(-c3cc(-c4ccnn4C4CCOCC4)c4c(N)ncnn34)c2)C(=O)C1.
What is the InChIKey of 4-acetyl-1-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]piperazin-2-one?
The InChIKey is DQCGXRBVHKPVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8O3/c1-17(35)31-9-10-32(24(36)15-31)20-4-2-3-18(13-20)23-14-21(25-26(27)28-16-30-34(23)25)22-5-8-29-33(22)19-6-11-37-12-7-19/h2-5,8,13-14,16,19H,6-7,9-12,15H2,1H3,(H2,27,28,30).
What are the key properties of 4-acetyl-1-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]piperazin-2-one?
4-acetyl-1-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]piperazin-2-one has a molecular weight of 500.56 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-1-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]piperazin-2-one is sourced from PubChem (CID 130363656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).