6-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butylpyrazine-2-sulfonamide

C27H27N7O2S — CID 78324272

IUPAC6-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butylpyrazine-2-sulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)n1
InChIInChI=1S/C27H27N7O2S/c1-27(2,3)33-37(35,36)23-18-28-17-22(30-23)25-31-26(29-16-19-10-6-4-7-11-19)24-21(14-15-34(24)32-25)20-12-8-5-9-13-20/h4-15,17-18,33H,16H2,1-3H3,(H,29,31,32)
InChIKeyCHBQBKXDZHSVTH-UHFFFAOYSA-N
MW513.63 g/mol
LogP4.54
Rot. Bonds7

About 6-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butylpyrazine-2-sulfonamide

6-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butylpyrazine-2-sulfonamide (PubChem CID 78324272) has the molecular formula C27H27N7O2S and a molecular weight of 513.63 g/mol. Its IUPAC name is 6-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butylpyrazine-2-sulfonamide.

Molecular Properties

Compound Name6-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butylpyrazine-2-sulfonamide
PubChem CID78324272
Molecular FormulaC27H27N7O2S
Molecular Weight513.63 g/mol
Exact Mass513.19
IUPAC Name6-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butylpyrazine-2-sulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)n1
InChIInChI=1S/C27H27N7O2S/c1-27(2,3)33-37(35,36)23-18-28-17-22(30-23)25-31-26(29-16-19-10-6-4-7-11-19)24-21(14-15-34(24)32-25)20-12-8-5-9-13-20/h4-15,17-18,33H,16H2,1-3H3,(H,29,31,32)
InChIKeyCHBQBKXDZHSVTH-UHFFFAOYSA-N
XLogP4.54
TPSA114.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.63
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butylpyrazine-2-sulfonamide?
The IUPAC name of 6-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butylpyrazine-2-sulfonamide (CID 78324272) is 6-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butylpyrazine-2-sulfonamide.
What is the SMILES notation for 6-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butylpyrazine-2-sulfonamide?
The canonical SMILES for 6-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butylpyrazine-2-sulfonamide is CC(C)(C)NS(=O)(=O)c1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)n1.
What is the InChIKey of 6-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butylpyrazine-2-sulfonamide?
The InChIKey is CHBQBKXDZHSVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O2S/c1-27(2,3)33-37(35,36)23-18-28-17-22(30-23)25-31-26(29-16-19-10-6-4-7-11-19)24-21(14-15-34(24)32-25)20-12-8-5-9-13-20/h4-15,17-18,33H,16H2,1-3H3,(H,29,31,32).
What are the key properties of 6-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butylpyrazine-2-sulfonamide?
6-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butylpyrazine-2-sulfonamide has a molecular weight of 513.63 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butylpyrazine-2-sulfonamide is sourced from PubChem (CID 78324272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).