5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butyl-2-[(4-methoxyphenyl)methoxy]pyridine-3-sulfonamide

C36H36N6O4S — CID 90386419

IUPAC5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butyl-2-[(4-methoxyphenyl)methoxy]pyridine-3-sulfonamide
SMILESCOc1ccc(COc2ncc(-c3nc(NCc4ccccc4)c4c(-c5ccccc5)ccn4n3)cc2S(=O)(=O)NC(C)(C)C)cc1
InChIInChI=1S/C36H36N6O4S/c1-36(2,3)41-47(43,44)31-21-28(23-38-35(31)46-24-26-15-17-29(45-4)18-16-26)33-39-34(37-22-25-11-7-5-8-12-25)32-30(19-20-42(32)40-33)27-13-9-6-10-14-27/h5-21,23,41H,22,24H2,1-4H3,(H,37,39,40)
InChIKeyHDGVAGXERURCJO-UHFFFAOYSA-N
MW648.79 g/mol
LogP6.73
Rot. Bonds11

About 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butyl-2-[(4-methoxyphenyl)methoxy]pyridine-3-sulfonamide

5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butyl-2-[(4-methoxyphenyl)methoxy]pyridine-3-sulfonamide (PubChem CID 90386419) has the molecular formula C36H36N6O4S and a molecular weight of 648.79 g/mol. Its IUPAC name is 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butyl-2-[(4-methoxyphenyl)methoxy]pyridine-3-sulfonamide.

Molecular Properties

Compound Name5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butyl-2-[(4-methoxyphenyl)methoxy]pyridine-3-sulfonamide
PubChem CID90386419
Molecular FormulaC36H36N6O4S
Molecular Weight648.79 g/mol
Exact Mass648.25
IUPAC Name5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butyl-2-[(4-methoxyphenyl)methoxy]pyridine-3-sulfonamide
SMILESCOc1ccc(COc2ncc(-c3nc(NCc4ccccc4)c4c(-c5ccccc5)ccn4n3)cc2S(=O)(=O)NC(C)(C)C)cc1
InChIInChI=1S/C36H36N6O4S/c1-36(2,3)41-47(43,44)31-21-28(23-38-35(31)46-24-26-15-17-29(45-4)18-16-26)33-39-34(37-22-25-11-7-5-8-12-25)32-30(19-20-42(32)40-33)27-13-9-6-10-14-27/h5-21,23,41H,22,24H2,1-4H3,(H,37,39,40)
InChIKeyHDGVAGXERURCJO-UHFFFAOYSA-N
XLogP6.73
TPSA119.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.79
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butyl-2-[(4-methoxyphenyl)methoxy]pyridine-3-sulfonamide with MolForge

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Related Compounds

4-((3-(6-Methoxypyridin-3-yl)imidazo[1,2-b]pyridazin-6-ylamino)methyl)benzenesulfonamide
CID 44530411
4-[[[3-(4-Methoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]amino]methyl]benzenesulfonamide
CID 44530410
6-chloro-N-[(2-ethyl-4-pyridinyl)methyl]-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-2-methylimidazo[1,2-b]pyridazin-8-amine
CID 134137055
5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-2-methoxy-N-(2-methoxyethyl)benzenesulfonamide
CID 134137863
5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-2-methoxy-N,N-dimethylbenzenesulfonamide
CID 134141276
N-(4-aminocyclohexyl)-5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-2-methoxybenzenesulfonamide
CID 134147646
N-[(1-benzyltriazol-4-yl)methyl]-5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-2-methoxybenzenesulfonamide
CID 134148697
5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-2-methoxy-N-prop-2-enylbenzenesulfonamide
CID 134149528
5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-N-[2-(dimethylamino)ethyl]-2-methoxybenzenesulfonamide
CID 134155918
4-[[2-Amino-7-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]diazenyl]benzenesulfonamide
CID 162396021
4-[2-[[2-[4-(2-Morpholin-4-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]benzenesulfonamide
CID 46943565
N-[5-[2-(2-ethoxyethylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-methoxy-3-pyridinyl]-4-fluorobenzenesulfonamide
CID 72376094

Frequently Asked Questions

What is the IUPAC name of 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butyl-2-[(4-methoxyphenyl)methoxy]pyridine-3-sulfonamide?
The IUPAC name of 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butyl-2-[(4-methoxyphenyl)methoxy]pyridine-3-sulfonamide (CID 90386419) is 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butyl-2-[(4-methoxyphenyl)methoxy]pyridine-3-sulfonamide.
What is the SMILES notation for 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butyl-2-[(4-methoxyphenyl)methoxy]pyridine-3-sulfonamide?
The canonical SMILES for 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butyl-2-[(4-methoxyphenyl)methoxy]pyridine-3-sulfonamide is COc1ccc(COc2ncc(-c3nc(NCc4ccccc4)c4c(-c5ccccc5)ccn4n3)cc2S(=O)(=O)NC(C)(C)C)cc1.
What is the InChIKey of 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butyl-2-[(4-methoxyphenyl)methoxy]pyridine-3-sulfonamide?
The InChIKey is HDGVAGXERURCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N6O4S/c1-36(2,3)41-47(43,44)31-21-28(23-38-35(31)46-24-26-15-17-29(45-4)18-16-26)33-39-34(37-22-25-11-7-5-8-12-25)32-30(19-20-42(32)40-33)27-13-9-6-10-14-27/h5-21,23,41H,22,24H2,1-4H3,(H,37,39,40).
What are the key properties of 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butyl-2-[(4-methoxyphenyl)methoxy]pyridine-3-sulfonamide?
5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butyl-2-[(4-methoxyphenyl)methoxy]pyridine-3-sulfonamide has a molecular weight of 648.79 g/mol, XLogP of 6.73, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butyl-2-[(4-methoxyphenyl)methoxy]pyridine-3-sulfonamide is sourced from PubChem (CID 90386419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).