5-(piperazin-1-ylmethyl)-N-[3-(1-propan-2-yltriazol-4-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

C22H27N9 — CID 118018772

IUPAC5-(piperazin-1-ylmethyl)-N-[3-(1-propan-2-yltriazol-4-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCC(C)n1cc(-c2cccc(Nc3ncnn4ccc(CN5CCNCC5)c34)c2)nn1
InChIInChI=1S/C22H27N9/c1-16(2)31-14-20(27-28-31)17-4-3-5-19(12-17)26-22-21-18(6-9-30(21)25-15-24-22)13-29-10-7-23-8-11-29/h3-6,9,12,14-16,23H,7-8,10-11,13H2,1-2H3,(H,24,25,26)
InChIKeyRONOZZBDARNOPB-UHFFFAOYSA-N
MW417.52 g/mol
LogP2.72
Rot. Bonds6

About 5-(piperazin-1-ylmethyl)-N-[3-(1-propan-2-yltriazol-4-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

5-(piperazin-1-ylmethyl)-N-[3-(1-propan-2-yltriazol-4-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 118018772) has the molecular formula C22H27N9 and a molecular weight of 417.52 g/mol. Its IUPAC name is 5-(piperazin-1-ylmethyl)-N-[3-(1-propan-2-yltriazol-4-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name5-(piperazin-1-ylmethyl)-N-[3-(1-propan-2-yltriazol-4-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID118018772
Molecular FormulaC22H27N9
Molecular Weight417.52 g/mol
Exact Mass417.24
IUPAC Name5-(piperazin-1-ylmethyl)-N-[3-(1-propan-2-yltriazol-4-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCC(C)n1cc(-c2cccc(Nc3ncnn4ccc(CN5CCNCC5)c34)c2)nn1
InChIInChI=1S/C22H27N9/c1-16(2)31-14-20(27-28-31)17-4-3-5-19(12-17)26-22-21-18(6-9-30(21)25-15-24-22)13-29-10-7-23-8-11-29/h3-6,9,12,14-16,23H,7-8,10-11,13H2,1-2H3,(H,24,25,26)
InChIKeyRONOZZBDARNOPB-UHFFFAOYSA-N
XLogP2.72
TPSA88.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-(piperazin-1-ylmethyl)-N-[3-(1-propan-2-yltriazol-4-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 5-(piperazin-1-ylmethyl)-N-[3-(1-propan-2-yltriazol-4-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 118018772) is 5-(piperazin-1-ylmethyl)-N-[3-(1-propan-2-yltriazol-4-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 5-(piperazin-1-ylmethyl)-N-[3-(1-propan-2-yltriazol-4-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 5-(piperazin-1-ylmethyl)-N-[3-(1-propan-2-yltriazol-4-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is CC(C)n1cc(-c2cccc(Nc3ncnn4ccc(CN5CCNCC5)c34)c2)nn1.
What is the InChIKey of 5-(piperazin-1-ylmethyl)-N-[3-(1-propan-2-yltriazol-4-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is RONOZZBDARNOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N9/c1-16(2)31-14-20(27-28-31)17-4-3-5-19(12-17)26-22-21-18(6-9-30(21)25-15-24-22)13-29-10-7-23-8-11-29/h3-6,9,12,14-16,23H,7-8,10-11,13H2,1-2H3,(H,24,25,26).
What are the key properties of 5-(piperazin-1-ylmethyl)-N-[3-(1-propan-2-yltriazol-4-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
5-(piperazin-1-ylmethyl)-N-[3-(1-propan-2-yltriazol-4-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 417.52 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(piperazin-1-ylmethyl)-N-[3-(1-propan-2-yltriazol-4-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 118018772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).