N-[3-[2-(4-methoxy-3-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide

C24H26N6O4S — CID 66711059

IUPACN-[3-[2-(4-methoxy-3-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide
SMILESCOc1ccc(Nc2ncc3ccc(-c4cccc(NS(C)(=O)=O)c4)n3n2)cc1N1CCOCC1
InChIInChI=1S/C24H26N6O4S/c1-33-23-9-6-18(15-22(23)29-10-12-34-13-11-29)26-24-25-16-20-7-8-21(30(20)27-24)17-4-3-5-19(14-17)28-35(2,31)32/h3-9,14-16,28H,10-13H2,1-2H3,(H,26,27)
InChIKeyAPPXLVDDFIUZNP-UHFFFAOYSA-N
MW494.58 g/mol
LogP3.36
Rot. Bonds7

About N-[3-[2-(4-methoxy-3-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide

N-[3-[2-(4-methoxy-3-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide (PubChem CID 66711059) has the molecular formula C24H26N6O4S and a molecular weight of 494.58 g/mol. Its IUPAC name is N-[3-[2-(4-methoxy-3-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[2-(4-methoxy-3-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide
PubChem CID66711059
Molecular FormulaC24H26N6O4S
Molecular Weight494.58 g/mol
Exact Mass494.17
IUPAC NameN-[3-[2-(4-methoxy-3-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide
SMILESCOc1ccc(Nc2ncc3ccc(-c4cccc(NS(C)(=O)=O)c4)n3n2)cc1N1CCOCC1
InChIInChI=1S/C24H26N6O4S/c1-33-23-9-6-18(15-22(23)29-10-12-34-13-11-29)26-24-25-16-20-7-8-21(30(20)27-24)17-4-3-5-19(14-17)28-35(2,31)32/h3-9,14-16,28H,10-13H2,1-2H3,(H,26,27)
InChIKeyAPPXLVDDFIUZNP-UHFFFAOYSA-N
XLogP3.36
TPSA110.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.58
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-(4-methoxy-3-morpholin-4-ylphenyl)-7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 66711818
N-[3-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethanesulfonamide
CID 91250392
7-(3-methylsulfonylphenyl)-N-(4-morpholin-4-ylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 66710786
7-(2-methoxyphenyl)-N-(3-morpholin-4-ylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 57399415
N-(3-fluoro-4-morpholin-4-ylphenyl)-7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 66710818
N-(4-fluoro-3-morpholin-4-ylphenyl)-7-pyridin-3-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 66711961
7-[3-[(2-methylsulfonylethylamino)methyl]phenyl]-N-(4-morpholin-4-ylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 66712724
N-cyclopropyl-3-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide
CID 66711965
7-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]-N-(3-morpholin-4-ylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 66712599
N-methyl-4-[2-(3-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzamide
CID 66711044
N-[3-[2-(2,3-difluoro-4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]prop-2-enamide
CID 122475833
N-[2-[2-[4-methoxy-3-(2-oxopyrrolidin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethanesulfonamide
CID 67434380

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4-methoxy-3-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[2-(4-methoxy-3-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide (CID 66711059) is N-[3-[2-(4-methoxy-3-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[2-(4-methoxy-3-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[2-(4-methoxy-3-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide is COc1ccc(Nc2ncc3ccc(-c4cccc(NS(C)(=O)=O)c4)n3n2)cc1N1CCOCC1.
What is the InChIKey of N-[3-[2-(4-methoxy-3-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide?
The InChIKey is APPXLVDDFIUZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O4S/c1-33-23-9-6-18(15-22(23)29-10-12-34-13-11-29)26-24-25-16-20-7-8-21(30(20)27-24)17-4-3-5-19(14-17)28-35(2,31)32/h3-9,14-16,28H,10-13H2,1-2H3,(H,26,27).
What are the key properties of N-[3-[2-(4-methoxy-3-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide?
N-[3-[2-(4-methoxy-3-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide has a molecular weight of 494.58 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(4-methoxy-3-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 66711059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).