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

C32H31N7 — CID 71134393

IUPAC5-(2-benzylindazol-6-yl)-7-[3-[(cyclopentylamino)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESNc1ncnn2c(-c3cccc(CNC4CCCC4)c3)cc(-c3ccc4cn(Cc5ccccc5)nc4c3)c12
InChIInChI=1S/C32H31N7/c33-32-31-28(24-13-14-26-20-38(37-29(26)16-24)19-22-7-2-1-3-8-22)17-30(39(31)36-21-35-32)25-10-6-9-23(15-25)18-34-27-11-4-5-12-27/h1-3,6-10,13-17,20-21,27,34H,4-5,11-12,18-19H2,(H2,33,35,36)
InChIKeyBLFJCLIFVFFUFE-UHFFFAOYSA-N
MW513.65 g/mol
LogP6.08
Rot. Bonds7

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

5-(2-benzylindazol-6-yl)-7-[3-[(cyclopentylamino)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 71134393) has the molecular formula C32H31N7 and a molecular weight of 513.65 g/mol. Its IUPAC name is 5-(2-benzylindazol-6-yl)-7-[3-[(cyclopentylamino)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name5-(2-benzylindazol-6-yl)-7-[3-[(cyclopentylamino)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID71134393
Molecular FormulaC32H31N7
Molecular Weight513.65 g/mol
Exact Mass513.26
IUPAC Name5-(2-benzylindazol-6-yl)-7-[3-[(cyclopentylamino)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESNc1ncnn2c(-c3cccc(CNC4CCCC4)c3)cc(-c3ccc4cn(Cc5ccccc5)nc4c3)c12
InChIInChI=1S/C32H31N7/c33-32-31-28(24-13-14-26-20-38(37-29(26)16-24)19-22-7-2-1-3-8-22)17-30(39(31)36-21-35-32)25-10-6-9-23(15-25)18-34-27-11-4-5-12-27/h1-3,6-10,13-17,20-21,27,34H,4-5,11-12,18-19H2,(H2,33,35,36)
InChIKeyBLFJCLIFVFFUFE-UHFFFAOYSA-N
XLogP6.08
TPSA86.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.65
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-(2-benzylindazol-6-yl)-7-[3-(2-cyclohexylethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 58529855
[[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methylamino]-methylsulfanium
CID 143458870
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
N-[[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]formamide
CID 89307905
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-(1-cyclopropylpiperidin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 58529518
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
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-[2-(1-methylsulfonylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 58529420
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

Frequently Asked Questions

What is the IUPAC name of 5-(2-benzylindazol-6-yl)-7-[3-[(cyclopentylamino)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 5-(2-benzylindazol-6-yl)-7-[3-[(cyclopentylamino)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 71134393) is 5-(2-benzylindazol-6-yl)-7-[3-[(cyclopentylamino)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 5-(2-benzylindazol-6-yl)-7-[3-[(cyclopentylamino)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 5-(2-benzylindazol-6-yl)-7-[3-[(cyclopentylamino)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is Nc1ncnn2c(-c3cccc(CNC4CCCC4)c3)cc(-c3ccc4cn(Cc5ccccc5)nc4c3)c12.
What is the InChIKey of 5-(2-benzylindazol-6-yl)-7-[3-[(cyclopentylamino)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is BLFJCLIFVFFUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N7/c33-32-31-28(24-13-14-26-20-38(37-29(26)16-24)19-22-7-2-1-3-8-22)17-30(39(31)36-21-35-32)25-10-6-9-23(15-25)18-34-27-11-4-5-12-27/h1-3,6-10,13-17,20-21,27,34H,4-5,11-12,18-19H2,(H2,33,35,36).
What are the key properties of 5-(2-benzylindazol-6-yl)-7-[3-[(cyclopentylamino)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
5-(2-benzylindazol-6-yl)-7-[3-[(cyclopentylamino)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 513.65 g/mol, XLogP of 6.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-benzylindazol-6-yl)-7-[3-[(cyclopentylamino)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 71134393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).