1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylethanone

C22H24N8O — CID 53321614

IUPAC1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylethanone
SMILESCc1cc(Nc2nc(N3CCN(C(=O)Cc4ccccc4)CC3)nn3cccc23)n[nH]1
InChIInChI=1S/C22H24N8O/c1-16-14-19(26-25-16)23-21-18-8-5-9-30(18)27-22(24-21)29-12-10-28(11-13-29)20(31)15-17-6-3-2-4-7-17/h2-9,14H,10-13,15H2,1H3,(H2,23,24,25,26,27)
InChIKeyLIJMMAIKLORKRT-UHFFFAOYSA-N
MW416.49 g/mol
LogP2.40
Rot. Bonds5

About 1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylethanone

1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylethanone (PubChem CID 53321614) has the molecular formula C22H24N8O and a molecular weight of 416.49 g/mol. Its IUPAC name is 1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylethanone
PubChem CID53321614
Molecular FormulaC22H24N8O
Molecular Weight416.49 g/mol
Exact Mass416.21
IUPAC Name1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylethanone
SMILESCc1cc(Nc2nc(N3CCN(C(=O)Cc4ccccc4)CC3)nn3cccc23)n[nH]1
InChIInChI=1S/C22H24N8O/c1-16-14-19(26-25-16)23-21-18-8-5-9-30(18)27-22(24-21)29-12-10-28(11-13-29)20(31)15-17-6-3-2-4-7-17/h2-9,14H,10-13,15H2,1H3,(H2,23,24,25,26,27)
InChIKeyLIJMMAIKLORKRT-UHFFFAOYSA-N
XLogP2.40
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylethanone?
The IUPAC name of 1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylethanone (CID 53321614) is 1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylethanone is Cc1cc(Nc2nc(N3CCN(C(=O)Cc4ccccc4)CC3)nn3cccc23)n[nH]1.
What is the InChIKey of 1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylethanone?
The InChIKey is LIJMMAIKLORKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8O/c1-16-14-19(26-25-16)23-21-18-8-5-9-30(18)27-22(24-21)29-12-10-28(11-13-29)20(31)15-17-6-3-2-4-7-17/h2-9,14H,10-13,15H2,1H3,(H2,23,24,25,26,27).
What are the key properties of 1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylethanone?
1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylethanone has a molecular weight of 416.49 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylethanone is sourced from PubChem (CID 53321614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).