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

C25H28N8O — CID 53316998

IUPAC1-[4-[4-[[5-(1-methylcyclopropyl)-1H-pyrazol-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylethanone
SMILESCC1(c2cc(Nc3nc(N4CCN(C(=O)Cc5ccccc5)CC4)nn4cccc34)n[nH]2)CC1
InChIInChI=1S/C25H28N8O/c1-25(9-10-25)20-17-21(29-28-20)26-23-19-8-5-11-33(19)30-24(27-23)32-14-12-31(13-15-32)22(34)16-18-6-3-2-4-7-18/h2-8,11,17H,9-10,12-16H2,1H3,(H2,26,27,28,29,30)
InChIKeyOTQMUWZYUOZEJQ-UHFFFAOYSA-N
MW456.55 g/mol
LogP3.14
Rot. Bonds6

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

1-[4-[4-[[5-(1-methylcyclopropyl)-1H-pyrazol-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylethanone (PubChem CID 53316998) has the molecular formula C25H28N8O and a molecular weight of 456.55 g/mol. Its IUPAC name is 1-[4-[4-[[5-(1-methylcyclopropyl)-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-(1-methylcyclopropyl)-1H-pyrazol-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylethanone
PubChem CID53316998
Molecular FormulaC25H28N8O
Molecular Weight456.55 g/mol
Exact Mass456.24
IUPAC Name1-[4-[4-[[5-(1-methylcyclopropyl)-1H-pyrazol-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylethanone
SMILESCC1(c2cc(Nc3nc(N4CCN(C(=O)Cc5ccccc5)CC4)nn4cccc34)n[nH]2)CC1
InChIInChI=1S/C25H28N8O/c1-25(9-10-25)20-17-21(29-28-20)26-23-19-8-5-11-33(19)30-24(27-23)32-14-12-31(13-15-32)22(34)16-18-6-3-2-4-7-18/h2-8,11,17H,9-10,12-16H2,1H3,(H2,26,27,28,29,30)
InChIKeyOTQMUWZYUOZEJQ-UHFFFAOYSA-N
XLogP3.14
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-[4-[[5-(1-methylcyclopropyl)-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-(1-methylcyclopropyl)-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-(1-methylcyclopropyl)-1H-pyrazol-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylethanone (CID 53316998) is 1-[4-[4-[[5-(1-methylcyclopropyl)-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-(1-methylcyclopropyl)-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-(1-methylcyclopropyl)-1H-pyrazol-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylethanone is CC1(c2cc(Nc3nc(N4CCN(C(=O)Cc5ccccc5)CC4)nn4cccc34)n[nH]2)CC1.
What is the InChIKey of 1-[4-[4-[[5-(1-methylcyclopropyl)-1H-pyrazol-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylethanone?
The InChIKey is OTQMUWZYUOZEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8O/c1-25(9-10-25)20-17-21(29-28-20)26-23-19-8-5-11-33(19)30-24(27-23)32-14-12-31(13-15-32)22(34)16-18-6-3-2-4-7-18/h2-8,11,17H,9-10,12-16H2,1H3,(H2,26,27,28,29,30).
What are the key properties of 1-[4-[4-[[5-(1-methylcyclopropyl)-1H-pyrazol-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylethanone?
1-[4-[4-[[5-(1-methylcyclopropyl)-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 456.55 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[5-(1-methylcyclopropyl)-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 53316998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).