2-[1-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]piperidin-4-yl]ethanol

C31H37N7O — CID 58529903

IUPAC2-[1-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]piperidin-4-yl]ethanol
SMILESNc1ncnn2c(CCCCN3CCC(CCO)CC3)cc(-c3ccc4cn(Cc5ccccc5)nc4c3)c12
InChIInChI=1S/C31H37N7O/c32-31-30-28(25-9-10-26-21-37(35-29(26)18-25)20-24-6-2-1-3-7-24)19-27(38(30)34-22-33-31)8-4-5-14-36-15-11-23(12-16-36)13-17-39/h1-3,6-7,9-10,18-19,21-23,39H,4-5,8,11-17,20H2,(H2,32,33,34)
InChIKeyWPOLNLJEBOHOLQ-UHFFFAOYSA-N
MW523.69 g/mol
LogP4.79
Rot. Bonds10

About 2-[1-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]piperidin-4-yl]ethanol

2-[1-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]piperidin-4-yl]ethanol (PubChem CID 58529903) has the molecular formula C31H37N7O and a molecular weight of 523.69 g/mol. Its IUPAC name is 2-[1-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]piperidin-4-yl]ethanol.

Molecular Properties

Compound Name2-[1-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]piperidin-4-yl]ethanol
PubChem CID58529903
Molecular FormulaC31H37N7O
Molecular Weight523.69 g/mol
Exact Mass523.31
IUPAC Name2-[1-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]piperidin-4-yl]ethanol
SMILESNc1ncnn2c(CCCCN3CCC(CCO)CC3)cc(-c3ccc4cn(Cc5ccccc5)nc4c3)c12
InChIInChI=1S/C31H37N7O/c32-31-30-28(25-9-10-26-21-37(35-29(26)18-25)20-24-6-2-1-3-7-24)19-27(38(30)34-22-33-31)8-4-5-14-36-15-11-23(12-16-36)13-17-39/h1-3,6-7,9-10,18-19,21-23,39H,4-5,8,11-17,20H2,(H2,32,33,34)
InChIKeyWPOLNLJEBOHOLQ-UHFFFAOYSA-N
XLogP4.79
TPSA97.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.69
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]piperidin-4-yl]ethanol?
The IUPAC name of 2-[1-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]piperidin-4-yl]ethanol (CID 58529903) is 2-[1-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]piperidin-4-yl]ethanol.
What is the SMILES notation for 2-[1-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]piperidin-4-yl]ethanol?
The canonical SMILES for 2-[1-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]piperidin-4-yl]ethanol is Nc1ncnn2c(CCCCN3CCC(CCO)CC3)cc(-c3ccc4cn(Cc5ccccc5)nc4c3)c12.
What is the InChIKey of 2-[1-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]piperidin-4-yl]ethanol?
The InChIKey is WPOLNLJEBOHOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N7O/c32-31-30-28(25-9-10-26-21-37(35-29(26)18-25)20-24-6-2-1-3-7-24)19-27(38(30)34-22-33-31)8-4-5-14-36-15-11-23(12-16-36)13-17-39/h1-3,6-7,9-10,18-19,21-23,39H,4-5,8,11-17,20H2,(H2,32,33,34).
What are the key properties of 2-[1-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]piperidin-4-yl]ethanol?
2-[1-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]piperidin-4-yl]ethanol has a molecular weight of 523.69 g/mol, XLogP of 4.79, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]piperidin-4-yl]ethanol is sourced from PubChem (CID 58529903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).