N-tert-butyl-5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-propan-2-yloxypyridine-3-sulfonamide

C30H33N7O3S — CID 90386266

IUPACN-tert-butyl-5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-propan-2-yloxypyridine-3-sulfonamide
SMILESCC(C)Oc1ncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)cc1S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C30H33N7O3S/c1-20(2)40-29-25(41(38,39)36-30(3,4)5)17-22(18-33-29)27-34-28(32-19-23-13-9-10-15-31-23)26-24(14-16-37(26)35-27)21-11-7-6-8-12-21/h6-18,20,36H,19H2,1-5H3,(H,32,34,35)
InChIKeyYENVAOUJLRVSTI-UHFFFAOYSA-N
MW571.71 g/mol
LogP5.33
Rot. Bonds9

About N-tert-butyl-5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-propan-2-yloxypyridine-3-sulfonamide

N-tert-butyl-5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-propan-2-yloxypyridine-3-sulfonamide (PubChem CID 90386266) has the molecular formula C30H33N7O3S and a molecular weight of 571.71 g/mol. Its IUPAC name is N-tert-butyl-5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-propan-2-yloxypyridine-3-sulfonamide.

Molecular Properties

Compound NameN-tert-butyl-5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-propan-2-yloxypyridine-3-sulfonamide
PubChem CID90386266
Molecular FormulaC30H33N7O3S
Molecular Weight571.71 g/mol
Exact Mass571.24
IUPAC NameN-tert-butyl-5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-propan-2-yloxypyridine-3-sulfonamide
SMILESCC(C)Oc1ncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)cc1S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C30H33N7O3S/c1-20(2)40-29-25(41(38,39)36-30(3,4)5)17-22(18-33-29)27-34-28(32-19-23-13-9-10-15-31-23)26-24(14-16-37(26)35-27)21-11-7-6-8-12-21/h6-18,20,36H,19H2,1-5H3,(H,32,34,35)
InChIKeyYENVAOUJLRVSTI-UHFFFAOYSA-N
XLogP5.33
TPSA123.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.71
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-tert-butyl-5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-propan-2-yloxypyridine-3-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-propan-2-yloxypyridine-3-sulfonamide?
The IUPAC name of N-tert-butyl-5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-propan-2-yloxypyridine-3-sulfonamide (CID 90386266) is N-tert-butyl-5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-propan-2-yloxypyridine-3-sulfonamide.
What is the SMILES notation for N-tert-butyl-5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-propan-2-yloxypyridine-3-sulfonamide?
The canonical SMILES for N-tert-butyl-5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-propan-2-yloxypyridine-3-sulfonamide is CC(C)Oc1ncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)cc1S(=O)(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-propan-2-yloxypyridine-3-sulfonamide?
The InChIKey is YENVAOUJLRVSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O3S/c1-20(2)40-29-25(41(38,39)36-30(3,4)5)17-22(18-33-29)27-34-28(32-19-23-13-9-10-15-31-23)26-24(14-16-37(26)35-27)21-11-7-6-8-12-21/h6-18,20,36H,19H2,1-5H3,(H,32,34,35).
What are the key properties of N-tert-butyl-5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-propan-2-yloxypyridine-3-sulfonamide?
N-tert-butyl-5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-propan-2-yloxypyridine-3-sulfonamide has a molecular weight of 571.71 g/mol, XLogP of 5.33, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-propan-2-yloxypyridine-3-sulfonamide is sourced from PubChem (CID 90386266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).