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

C28H23N7O — CID 89307905

IUPACN-[[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]formamide
SMILESNc1ncnn2c(-c3ccc(CNC=O)cc3)cc(-c3ccc4cn(Cc5ccccc5)nc4c3)c12
InChIInChI=1S/C28H23N7O/c29-28-27-24(13-26(35(27)32-17-31-28)21-8-6-19(7-9-21)14-30-18-36)22-10-11-23-16-34(33-25(23)12-22)15-20-4-2-1-3-5-20/h1-13,16-18H,14-15H2,(H,30,36)(H2,29,31,32)
InChIKeyMRPQWNDNJJEEJX-UHFFFAOYSA-N
MW473.54 g/mol
LogP4.29
Rot. Bonds7

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

N-[[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]formamide (PubChem CID 89307905) has the molecular formula C28H23N7O and a molecular weight of 473.54 g/mol. Its IUPAC name is N-[[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]formamide.

Molecular Properties

Compound NameN-[[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]formamide
PubChem CID89307905
Molecular FormulaC28H23N7O
Molecular Weight473.54 g/mol
Exact Mass473.20
IUPAC NameN-[[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]formamide
SMILESNc1ncnn2c(-c3ccc(CNC=O)cc3)cc(-c3ccc4cn(Cc5ccccc5)nc4c3)c12
InChIInChI=1S/C28H23N7O/c29-28-27-24(13-26(35(27)32-17-31-28)21-8-6-19(7-9-21)14-30-18-36)22-10-11-23-16-34(33-25(23)12-22)15-20-4-2-1-3-5-20/h1-13,16-18H,14-15H2,(H,30,36)(H2,29,31,32)
InChIKeyMRPQWNDNJJEEJX-UHFFFAOYSA-N
XLogP4.29
TPSA103.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.54
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methylamino]-methylsulfanium
CID 143458870
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
5-(2-benzylindazol-6-yl)-7-[3-[(cyclopentylamino)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 71134393
4-amino-5-(2-benzylindazol-6-yl)-7-[3-[(dimethylsulfamoylamino)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine
CID 71141542
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
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
5-(2-benzylindazol-6-yl)-7-[3-(2-cyclohexylethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 58529855
5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 58529351
2-[7-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanol;hydrochloride
CID 71134316
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)-7-[2-(1-methylsulfonylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 58529420
2-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]propyl-methylamino]ethanol
CID 58529721

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]formamide?
The IUPAC name of N-[[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]formamide (CID 89307905) is N-[[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]formamide.
What is the SMILES notation for N-[[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]formamide?
The canonical SMILES for N-[[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]formamide is Nc1ncnn2c(-c3ccc(CNC=O)cc3)cc(-c3ccc4cn(Cc5ccccc5)nc4c3)c12.
What is the InChIKey of N-[[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]formamide?
The InChIKey is MRPQWNDNJJEEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N7O/c29-28-27-24(13-26(35(27)32-17-31-28)21-8-6-19(7-9-21)14-30-18-36)22-10-11-23-16-34(33-25(23)12-22)15-20-4-2-1-3-5-20/h1-13,16-18H,14-15H2,(H,30,36)(H2,29,31,32).
What are the key properties of N-[[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]formamide?
N-[[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]formamide has a molecular weight of 473.54 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]formamide is sourced from PubChem (CID 89307905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).