4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxy-3-methylcyclohexa-1,5-dien-1-ol

C28H26N6O2 — CID 143458877

IUPAC4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxy-3-methylcyclohexa-1,5-dien-1-ol
SMILESCOC1=C(O)C=CC(c2cc(-c3ccc4cn(Cc5ccccc5)nc4c3)c3c(N)ncnn23)C1C
InChIInChI=1S/C28H26N6O2/c1-17-21(10-11-25(35)27(17)36-2)24-13-22(26-28(29)30-16-31-34(24)26)19-8-9-20-15-33(32-23(20)12-19)14-18-6-4-3-5-7-18/h3-13,15-17,21,35H,14H2,1-2H3,(H2,29,30,31)
InChIKeyIMEBHGMXGMVWIX-UHFFFAOYSA-N
MW478.56 g/mol
LogP5.08
Rot. Bonds5

About 4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxy-3-methylcyclohexa-1,5-dien-1-ol

4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxy-3-methylcyclohexa-1,5-dien-1-ol (PubChem CID 143458877) has the molecular formula C28H26N6O2 and a molecular weight of 478.56 g/mol. Its IUPAC name is 4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxy-3-methylcyclohexa-1,5-dien-1-ol.

Molecular Properties

Compound Name4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxy-3-methylcyclohexa-1,5-dien-1-ol
PubChem CID143458877
Molecular FormulaC28H26N6O2
Molecular Weight478.56 g/mol
Exact Mass478.21
IUPAC Name4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxy-3-methylcyclohexa-1,5-dien-1-ol
SMILESCOC1=C(O)C=CC(c2cc(-c3ccc4cn(Cc5ccccc5)nc4c3)c3c(N)ncnn23)C1C
InChIInChI=1S/C28H26N6O2/c1-17-21(10-11-25(35)27(17)36-2)24-13-22(26-28(29)30-16-31-34(24)26)19-8-9-20-15-33(32-23(20)12-19)14-18-6-4-3-5-7-18/h3-13,15-17,21,35H,14H2,1-2H3,(H2,29,30,31)
InChIKeyIMEBHGMXGMVWIX-UHFFFAOYSA-N
XLogP5.08
TPSA103.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.56
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxy-3-methylcyclohexa-1,5-dien-1-ol with MolForge

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Related Compounds

5-(2-benzylindazol-6-yl)-7-(1-cyclopropylpiperidin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 58529518
5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 58529351
1-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]-3-(dimethylamino)propan-1-one
CID 58529810
1-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 58529890
N-[[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]formamide
CID 89307905
2-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]propyl-methylamino]ethanol
CID 58529721
[[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methylamino]-methylsulfanium
CID 143458870
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
1-[3-[[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]azetidin-1-yl]-2-(dimethylamino)ethanone
CID 58529925
3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carbonyl]pyrrolidine-1-sulfonic acid
CID 123874144
3-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidine-1-carbonyl]-2-tert-butylazetidine-1-carboxylic acid
CID 69329637
1-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(methylamino)ethanone
CID 147899002

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxy-3-methylcyclohexa-1,5-dien-1-ol?
The IUPAC name of 4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxy-3-methylcyclohexa-1,5-dien-1-ol (CID 143458877) is 4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxy-3-methylcyclohexa-1,5-dien-1-ol.
What is the SMILES notation for 4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxy-3-methylcyclohexa-1,5-dien-1-ol?
The canonical SMILES for 4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxy-3-methylcyclohexa-1,5-dien-1-ol is COC1=C(O)C=CC(c2cc(-c3ccc4cn(Cc5ccccc5)nc4c3)c3c(N)ncnn23)C1C.
What is the InChIKey of 4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxy-3-methylcyclohexa-1,5-dien-1-ol?
The InChIKey is IMEBHGMXGMVWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O2/c1-17-21(10-11-25(35)27(17)36-2)24-13-22(26-28(29)30-16-31-34(24)26)19-8-9-20-15-33(32-23(20)12-19)14-18-6-4-3-5-7-18/h3-13,15-17,21,35H,14H2,1-2H3,(H2,29,30,31).
What are the key properties of 4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxy-3-methylcyclohexa-1,5-dien-1-ol?
4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxy-3-methylcyclohexa-1,5-dien-1-ol has a molecular weight of 478.56 g/mol, XLogP of 5.08, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxy-3-methylcyclohexa-1,5-dien-1-ol is sourced from PubChem (CID 143458877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).