2-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]propyl-methylamino]ethanol

C26H29N7O — CID 58529721

IUPAC2-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]propyl-methylamino]ethanol
SMILESCN(CCO)CCCc1cc(-c2ccc3cn(Cc4ccccc4)nc3c2)c2c(N)ncnn12
InChIInChI=1S/C26H29N7O/c1-31(12-13-34)11-5-8-22-15-23(25-26(27)28-18-29-33(22)25)20-9-10-21-17-32(30-24(21)14-20)16-19-6-3-2-4-7-19/h2-4,6-7,9-10,14-15,17-18,34H,5,8,11-13,16H2,1H3,(H2,27,28,29)
InChIKeyNPFUROFLFKVYTI-UHFFFAOYSA-N
MW455.57 g/mol
LogP3.23
Rot. Bonds9

About 2-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]propyl-methylamino]ethanol

2-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]propyl-methylamino]ethanol (PubChem CID 58529721) has the molecular formula C26H29N7O and a molecular weight of 455.57 g/mol. Its IUPAC name is 2-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]propyl-methylamino]ethanol.

Molecular Properties

Compound Name2-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]propyl-methylamino]ethanol
PubChem CID58529721
Molecular FormulaC26H29N7O
Molecular Weight455.57 g/mol
Exact Mass455.24
IUPAC Name2-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]propyl-methylamino]ethanol
SMILESCN(CCO)CCCc1cc(-c2ccc3cn(Cc4ccccc4)nc3c2)c2c(N)ncnn12
InChIInChI=1S/C26H29N7O/c1-31(12-13-34)11-5-8-22-15-23(25-26(27)28-18-29-33(22)25)20-9-10-21-17-32(30-24(21)14-20)16-19-6-3-2-4-7-19/h2-4,6-7,9-10,14-15,17-18,34H,5,8,11-13,16H2,1H3,(H2,27,28,29)
InChIKeyNPFUROFLFKVYTI-UHFFFAOYSA-N
XLogP3.23
TPSA97.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.57
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]propyl-methylamino]ethanol?
The IUPAC name of 2-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]propyl-methylamino]ethanol (CID 58529721) is 2-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]propyl-methylamino]ethanol.
What is the SMILES notation for 2-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]propyl-methylamino]ethanol?
The canonical SMILES for 2-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]propyl-methylamino]ethanol is CN(CCO)CCCc1cc(-c2ccc3cn(Cc4ccccc4)nc3c2)c2c(N)ncnn12.
What is the InChIKey of 2-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]propyl-methylamino]ethanol?
The InChIKey is NPFUROFLFKVYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O/c1-31(12-13-34)11-5-8-22-15-23(25-26(27)28-18-29-33(22)25)20-9-10-21-17-32(30-24(21)14-20)16-19-6-3-2-4-7-19/h2-4,6-7,9-10,14-15,17-18,34H,5,8,11-13,16H2,1H3,(H2,27,28,29).
What are the key properties of 2-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]propyl-methylamino]ethanol?
2-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]propyl-methylamino]ethanol has a molecular weight of 455.57 g/mol, XLogP of 3.23, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]propyl-methylamino]ethanol is sourced from PubChem (CID 58529721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).