4-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazine-1-carbonyl]benzonitrile

C22H21N9O — CID 53320946

IUPAC4-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazine-1-carbonyl]benzonitrile
SMILESCc1cc(Nc2nc(N3CCN(C(=O)c4ccc(C#N)cc4)CC3)nn3cccc23)n[nH]1
InChIInChI=1S/C22H21N9O/c1-15-13-19(27-26-15)24-20-18-3-2-8-31(18)28-22(25-20)30-11-9-29(10-12-30)21(32)17-6-4-16(14-23)5-7-17/h2-8,13H,9-12H2,1H3,(H2,24,25,26,27,28)
InChIKeyZAKOKIKZDMKTLC-UHFFFAOYSA-N
MW427.47 g/mol
LogP2.34
Rot. Bonds4

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

4-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazine-1-carbonyl]benzonitrile (PubChem CID 53320946) has the molecular formula C22H21N9O and a molecular weight of 427.47 g/mol. Its IUPAC name is 4-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazine-1-carbonyl]benzonitrile
PubChem CID53320946
Molecular FormulaC22H21N9O
Molecular Weight427.47 g/mol
Exact Mass427.19
IUPAC Name4-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazine-1-carbonyl]benzonitrile
SMILESCc1cc(Nc2nc(N3CCN(C(=O)c4ccc(C#N)cc4)CC3)nn3cccc23)n[nH]1
InChIInChI=1S/C22H21N9O/c1-15-13-19(27-26-15)24-20-18-3-2-8-31(18)28-22(25-20)30-11-9-29(10-12-30)21(32)17-6-4-16(14-23)5-7-17/h2-8,13H,9-12H2,1H3,(H2,24,25,26,27,28)
InChIKeyZAKOKIKZDMKTLC-UHFFFAOYSA-N
XLogP2.34
TPSA118.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.47
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazine-1-carbonyl]benzonitrile?
The IUPAC name of 4-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazine-1-carbonyl]benzonitrile (CID 53320946) is 4-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazine-1-carbonyl]benzonitrile.
What is the SMILES notation for 4-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazine-1-carbonyl]benzonitrile?
The canonical SMILES for 4-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazine-1-carbonyl]benzonitrile is Cc1cc(Nc2nc(N3CCN(C(=O)c4ccc(C#N)cc4)CC3)nn3cccc23)n[nH]1.
What is the InChIKey of 4-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazine-1-carbonyl]benzonitrile?
The InChIKey is ZAKOKIKZDMKTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N9O/c1-15-13-19(27-26-15)24-20-18-3-2-8-31(18)28-22(25-20)30-11-9-29(10-12-30)21(32)17-6-4-16(14-23)5-7-17/h2-8,13H,9-12H2,1H3,(H2,24,25,26,27,28).
What are the key properties of 4-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazine-1-carbonyl]benzonitrile?
4-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazine-1-carbonyl]benzonitrile has a molecular weight of 427.47 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazine-1-carbonyl]benzonitrile is sourced from PubChem (CID 53320946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).