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

C21H22N8O — CID 53318278

IUPAC[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-phenylmethanone
SMILESCc1cc(Nc2nc(N3CCN(C(=O)c4ccccc4)CC3)nn3cccc23)n[nH]1
InChIInChI=1S/C21H22N8O/c1-15-14-18(25-24-15)22-19-17-8-5-9-29(17)26-21(23-19)28-12-10-27(11-13-28)20(30)16-6-3-2-4-7-16/h2-9,14H,10-13H2,1H3,(H2,22,23,24,25,26)
InChIKeyBADQVFCFXXWJOF-UHFFFAOYSA-N
MW402.46 g/mol
LogP2.47
Rot. Bonds4

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

[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-phenylmethanone (PubChem CID 53318278) has the molecular formula C21H22N8O and a molecular weight of 402.46 g/mol. Its IUPAC name is [4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-phenylmethanone
PubChem CID53318278
Molecular FormulaC21H22N8O
Molecular Weight402.46 g/mol
Exact Mass402.19
IUPAC Name[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-phenylmethanone
SMILESCc1cc(Nc2nc(N3CCN(C(=O)c4ccccc4)CC3)nn3cccc23)n[nH]1
InChIInChI=1S/C21H22N8O/c1-15-14-18(25-24-15)22-19-17-8-5-9-29(17)26-21(23-19)28-12-10-27(11-13-28)20(30)16-6-3-2-4-7-16/h2-9,14H,10-13H2,1H3,(H2,22,23,24,25,26)
InChIKeyBADQVFCFXXWJOF-UHFFFAOYSA-N
XLogP2.47
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-phenylmethanone (CID 53318278) is [4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-phenylmethanone is Cc1cc(Nc2nc(N3CCN(C(=O)c4ccccc4)CC3)nn3cccc23)n[nH]1.
What is the InChIKey of [4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-phenylmethanone?
The InChIKey is BADQVFCFXXWJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8O/c1-15-14-18(25-24-15)22-19-17-8-5-9-29(17)26-21(23-19)28-12-10-27(11-13-28)20(30)16-6-3-2-4-7-16/h2-9,14H,10-13H2,1H3,(H2,22,23,24,25,26).
What are the key properties of [4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-phenylmethanone?
[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-phenylmethanone has a molecular weight of 402.46 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 53318278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).