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

C28H31N7O2 — CID 58529435

IUPAC[4-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]propyl]morpholin-2-yl]methanol
SMILESNc1ncnn2c(CCCN3CCOC(CO)C3)cc(-c3ccc4cn(Cc5ccccc5)nc4c3)c12
InChIInChI=1S/C28H31N7O2/c29-28-27-25(21-8-9-22-16-34(32-26(22)13-21)15-20-5-2-1-3-6-20)14-23(35(27)31-19-30-28)7-4-10-33-11-12-37-24(17-33)18-36/h1-3,5-6,8-9,13-14,16,19,24,36H,4,7,10-12,15,17-18H2,(H2,29,30,31)
InChIKeyMAWACVANTJESKO-UHFFFAOYSA-N
MW497.60 g/mol
LogP3.00
Rot. Bonds8

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

[4-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]propyl]morpholin-2-yl]methanol (PubChem CID 58529435) has the molecular formula C28H31N7O2 and a molecular weight of 497.60 g/mol. Its IUPAC name is [4-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]propyl]morpholin-2-yl]methanol.

Molecular Properties

Compound Name[4-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]propyl]morpholin-2-yl]methanol
PubChem CID58529435
Molecular FormulaC28H31N7O2
Molecular Weight497.60 g/mol
Exact Mass497.25
IUPAC Name[4-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]propyl]morpholin-2-yl]methanol
SMILESNc1ncnn2c(CCCN3CCOC(CO)C3)cc(-c3ccc4cn(Cc5ccccc5)nc4c3)c12
InChIInChI=1S/C28H31N7O2/c29-28-27-25(21-8-9-22-16-34(32-26(22)13-21)15-20-5-2-1-3-6-20)14-23(35(27)31-19-30-28)7-4-10-33-11-12-37-24(17-33)18-36/h1-3,5-6,8-9,13-14,16,19,24,36H,4,7,10-12,15,17-18H2,(H2,29,30,31)
InChIKeyMAWACVANTJESKO-UHFFFAOYSA-N
XLogP3.00
TPSA106.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]propyl]morpholin-2-yl]methanol?
The IUPAC name of [4-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]propyl]morpholin-2-yl]methanol (CID 58529435) is [4-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]propyl]morpholin-2-yl]methanol.
What is the SMILES notation for [4-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]propyl]morpholin-2-yl]methanol?
The canonical SMILES for [4-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]propyl]morpholin-2-yl]methanol is Nc1ncnn2c(CCCN3CCOC(CO)C3)cc(-c3ccc4cn(Cc5ccccc5)nc4c3)c12.
What is the InChIKey of [4-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]propyl]morpholin-2-yl]methanol?
The InChIKey is MAWACVANTJESKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O2/c29-28-27-25(21-8-9-22-16-34(32-26(22)13-21)15-20-5-2-1-3-6-20)14-23(35(27)31-19-30-28)7-4-10-33-11-12-37-24(17-33)18-36/h1-3,5-6,8-9,13-14,16,19,24,36H,4,7,10-12,15,17-18H2,(H2,29,30,31).
What are the key properties of [4-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]propyl]morpholin-2-yl]methanol?
[4-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]propyl]morpholin-2-yl]methanol has a molecular weight of 497.60 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]propyl]morpholin-2-yl]methanol is sourced from PubChem (CID 58529435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).