3-[[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]-1,2-dihydropyrimidin-6-one

C31H26N8O — CID 71134439

IUPAC3-[[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]-1,2-dihydropyrimidin-6-one
SMILESNc1ncnn2c(-c3ccc(CN4C=CC(=O)NC4)cc3)cc(-c3ccc4cn(Cc5ccccc5)nc4c3)c12
InChIInChI=1S/C31H26N8O/c32-31-30-26(24-10-11-25-18-38(36-27(25)14-24)17-21-4-2-1-3-5-21)15-28(39(30)35-19-33-31)23-8-6-22(7-9-23)16-37-13-12-29(40)34-20-37/h1-15,18-19H,16-17,20H2,(H,34,40)(H2,32,33,35)
InChIKeyGFNCMKROHSZUSV-UHFFFAOYSA-N
MW526.60 g/mol
LogP4.45
Rot. Bonds6

About 3-[[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]-1,2-dihydropyrimidin-6-one

3-[[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]-1,2-dihydropyrimidin-6-one (PubChem CID 71134439) has the molecular formula C31H26N8O and a molecular weight of 526.60 g/mol. Its IUPAC name is 3-[[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]-1,2-dihydropyrimidin-6-one.

Molecular Properties

Compound Name3-[[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]-1,2-dihydropyrimidin-6-one
PubChem CID71134439
Molecular FormulaC31H26N8O
Molecular Weight526.60 g/mol
Exact Mass526.22
IUPAC Name3-[[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]-1,2-dihydropyrimidin-6-one
SMILESNc1ncnn2c(-c3ccc(CN4C=CC(=O)NC4)cc3)cc(-c3ccc4cn(Cc5ccccc5)nc4c3)c12
InChIInChI=1S/C31H26N8O/c32-31-30-26(24-10-11-25-18-38(36-27(25)14-24)17-21-4-2-1-3-5-21)15-28(39(30)35-19-33-31)23-8-6-22(7-9-23)16-37-13-12-29(40)34-20-37/h1-15,18-19H,16-17,20H2,(H,34,40)(H2,32,33,35)
InChIKeyGFNCMKROHSZUSV-UHFFFAOYSA-N
XLogP4.45
TPSA106.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.60
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]-1,2-dihydropyrimidin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]-1,2-dihydropyrimidin-6-one?
The IUPAC name of 3-[[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]-1,2-dihydropyrimidin-6-one (CID 71134439) is 3-[[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]-1,2-dihydropyrimidin-6-one.
What is the SMILES notation for 3-[[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]-1,2-dihydropyrimidin-6-one?
The canonical SMILES for 3-[[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]-1,2-dihydropyrimidin-6-one is Nc1ncnn2c(-c3ccc(CN4C=CC(=O)NC4)cc3)cc(-c3ccc4cn(Cc5ccccc5)nc4c3)c12.
What is the InChIKey of 3-[[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]-1,2-dihydropyrimidin-6-one?
The InChIKey is GFNCMKROHSZUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N8O/c32-31-30-26(24-10-11-25-18-38(36-27(25)14-24)17-21-4-2-1-3-5-21)15-28(39(30)35-19-33-31)23-8-6-22(7-9-23)16-37-13-12-29(40)34-20-37/h1-15,18-19H,16-17,20H2,(H,34,40)(H2,32,33,35).
What are the key properties of 3-[[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]-1,2-dihydropyrimidin-6-one?
3-[[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]-1,2-dihydropyrimidin-6-one has a molecular weight of 526.60 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]-1,2-dihydropyrimidin-6-one is sourced from PubChem (CID 71134439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).