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

C30H28N8O — CID 71134455

IUPAC3-[[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCc1cccc(-c2cc(-c3ccc4cn(Cc5ccccc5)nc4c3)c3c(N)ncnn23)c1
InChIInChI=1S/C30H28N8O/c1-36(2)30(39)32-16-21-9-6-10-23(13-21)27-15-25(28-29(31)33-19-34-38(27)28)22-11-12-24-18-37(35-26(24)14-22)17-20-7-4-3-5-8-20/h3-15,18-19H,16-17H2,1-2H3,(H,32,39)(H2,31,33,34)
InChIKeyXTGNZYPBGUCKDM-UHFFFAOYSA-N
MW516.61 g/mol
LogP4.81
Rot. Bonds6

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

3-[[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]-1,1-dimethylurea (PubChem CID 71134455) has the molecular formula C30H28N8O and a molecular weight of 516.61 g/mol. Its IUPAC name is 3-[[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]-1,1-dimethylurea
PubChem CID71134455
Molecular FormulaC30H28N8O
Molecular Weight516.61 g/mol
Exact Mass516.24
IUPAC Name3-[[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCc1cccc(-c2cc(-c3ccc4cn(Cc5ccccc5)nc4c3)c3c(N)ncnn23)c1
InChIInChI=1S/C30H28N8O/c1-36(2)30(39)32-16-21-9-6-10-23(13-21)27-15-25(28-29(31)33-19-34-38(27)28)22-11-12-24-18-37(35-26(24)14-22)17-20-7-4-3-5-8-20/h3-15,18-19H,16-17H2,1-2H3,(H,32,39)(H2,31,33,34)
InChIKeyXTGNZYPBGUCKDM-UHFFFAOYSA-N
XLogP4.81
TPSA106.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.61
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]-1,1-dimethylurea?
The IUPAC name of 3-[[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]-1,1-dimethylurea (CID 71134455) is 3-[[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]-1,1-dimethylurea?
The canonical SMILES for 3-[[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]-1,1-dimethylurea is CN(C)C(=O)NCc1cccc(-c2cc(-c3ccc4cn(Cc5ccccc5)nc4c3)c3c(N)ncnn23)c1.
What is the InChIKey of 3-[[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]-1,1-dimethylurea?
The InChIKey is XTGNZYPBGUCKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N8O/c1-36(2)30(39)32-16-21-9-6-10-23(13-21)27-15-25(28-29(31)33-19-34-38(27)28)22-11-12-24-18-37(35-26(24)14-22)17-20-7-4-3-5-8-20/h3-15,18-19H,16-17H2,1-2H3,(H,32,39)(H2,31,33,34).
What are the key properties of 3-[[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]-1,1-dimethylurea?
3-[[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]-1,1-dimethylurea has a molecular weight of 516.61 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]-1,1-dimethylurea is sourced from PubChem (CID 71134455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).