5-(2-benzylindazol-6-yl)-7-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

C29H25N7 — CID 58529336

IUPAC5-(2-benzylindazol-6-yl)-7-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESNc1ncnn2c(-c3ccc4c(c3)CNCC4)cc(-c3ccc4cn(Cc5ccccc5)nc4c3)c12
InChIInChI=1S/C29H25N7/c30-29-28-25(21-7-9-23-17-35(34-26(23)13-21)16-19-4-2-1-3-5-19)14-27(36(28)33-18-32-29)22-8-6-20-10-11-31-15-24(20)12-22/h1-9,12-14,17-18,31H,10-11,15-16H2,(H2,30,32,33)
InChIKeyANLALGVMJPADSQ-UHFFFAOYSA-N
MW471.57 g/mol
LogP4.69
Rot. Bonds4

About 5-(2-benzylindazol-6-yl)-7-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

5-(2-benzylindazol-6-yl)-7-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 58529336) has the molecular formula C29H25N7 and a molecular weight of 471.57 g/mol. Its IUPAC name is 5-(2-benzylindazol-6-yl)-7-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name5-(2-benzylindazol-6-yl)-7-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID58529336
Molecular FormulaC29H25N7
Molecular Weight471.57 g/mol
Exact Mass471.22
IUPAC Name5-(2-benzylindazol-6-yl)-7-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESNc1ncnn2c(-c3ccc4c(c3)CNCC4)cc(-c3ccc4cn(Cc5ccccc5)nc4c3)c12
InChIInChI=1S/C29H25N7/c30-29-28-25(21-7-9-23-17-35(34-26(23)13-21)16-19-4-2-1-3-5-19)14-27(36(28)33-18-32-29)22-8-6-20-10-11-31-15-24(20)12-22/h1-9,12-14,17-18,31H,10-11,15-16H2,(H2,30,32,33)
InChIKeyANLALGVMJPADSQ-UHFFFAOYSA-N
XLogP4.69
TPSA86.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.57
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(2-benzylindazol-6-yl)-7-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 5-(2-benzylindazol-6-yl)-7-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 58529336) is 5-(2-benzylindazol-6-yl)-7-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 5-(2-benzylindazol-6-yl)-7-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 5-(2-benzylindazol-6-yl)-7-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is Nc1ncnn2c(-c3ccc4c(c3)CNCC4)cc(-c3ccc4cn(Cc5ccccc5)nc4c3)c12.
What is the InChIKey of 5-(2-benzylindazol-6-yl)-7-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is ANLALGVMJPADSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N7/c30-29-28-25(21-7-9-23-17-35(34-26(23)13-21)16-19-4-2-1-3-5-19)14-27(36(28)33-18-32-29)22-8-6-20-10-11-31-15-24(20)12-22/h1-9,12-14,17-18,31H,10-11,15-16H2,(H2,30,32,33).
What are the key properties of 5-(2-benzylindazol-6-yl)-7-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
5-(2-benzylindazol-6-yl)-7-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 471.57 g/mol, XLogP of 4.69, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-benzylindazol-6-yl)-7-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 58529336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).