4-fluoro-3-(2-morpholin-4-ylimidazo[1,2-b][1,2,4]triazin-6-yl)aniline;N-[4-fluoro-3-(2-morpholin-4-ylimidazo[1,2-b][1,2,4]triazin-6-yl)phenyl]pyrrolidine-1-sulfonamide

C34H37F2N13O4S — CID 157439168

IUPAC4-fluoro-3-(2-morpholin-4-ylimidazo[1,2-b][1,2,4]triazin-6-yl)aniline;N-[4-fluoro-3-(2-morpholin-4-ylimidazo[1,2-b][1,2,4]triazin-6-yl)phenyl]pyrrolidine-1-sulfonamide
SMILESNc1ccc(F)c(-c2cn3nc(N4CCOCC4)cnc3n2)c1.O=S(=O)(Nc1ccc(F)c(-c2cn3nc(N4CCOCC4)cnc3n2)c1)N1CCCC1
InChIInChI=1S/C19H22FN7O3S.C15H15FN6O/c20-16-4-3-14(24-31(28,29)26-5-1-2-6-26)11-15(16)17-13-27-19(22-17)21-12-18(23-27)25-7-9-30-10-8-25;16-12-2-1-10(17)7-11(12)13-9-22-15(19-13)18-8-14(20-22)21-3-5-23-6-4-21/h3-4,11-13,24H,1-2,5-10H2;1-2,7-9H,3-6,17H2
InChIKeyBRLQZCQTYVUDRT-UHFFFAOYSA-N
MW761.82 g/mol
LogP2.87
Rot. Bonds7

About 4-fluoro-3-(2-morpholin-4-ylimidazo[1,2-b][1,2,4]triazin-6-yl)aniline;N-[4-fluoro-3-(2-morpholin-4-ylimidazo[1,2-b][1,2,4]triazin-6-yl)phenyl]pyrrolidine-1-sulfonamide

4-fluoro-3-(2-morpholin-4-ylimidazo[1,2-b][1,2,4]triazin-6-yl)aniline;N-[4-fluoro-3-(2-morpholin-4-ylimidazo[1,2-b][1,2,4]triazin-6-yl)phenyl]pyrrolidine-1-sulfonamide (PubChem CID 157439168) has the molecular formula C34H37F2N13O4S and a molecular weight of 761.82 g/mol. Its IUPAC name is 4-fluoro-3-(2-morpholin-4-ylimidazo[1,2-b][1,2,4]triazin-6-yl)aniline;N-[4-fluoro-3-(2-morpholin-4-ylimidazo[1,2-b][1,2,4]triazin-6-yl)phenyl]pyrrolidine-1-sulfonamide.

Molecular Properties

Compound Name4-fluoro-3-(2-morpholin-4-ylimidazo[1,2-b][1,2,4]triazin-6-yl)aniline;N-[4-fluoro-3-(2-morpholin-4-ylimidazo[1,2-b][1,2,4]triazin-6-yl)phenyl]pyrrolidine-1-sulfonamide
PubChem CID157439168
Molecular FormulaC34H37F2N13O4S
Molecular Weight761.82 g/mol
Exact Mass761.28
IUPAC Name4-fluoro-3-(2-morpholin-4-ylimidazo[1,2-b][1,2,4]triazin-6-yl)aniline;N-[4-fluoro-3-(2-morpholin-4-ylimidazo[1,2-b][1,2,4]triazin-6-yl)phenyl]pyrrolidine-1-sulfonamide
SMILESNc1ccc(F)c(-c2cn3nc(N4CCOCC4)cnc3n2)c1.O=S(=O)(Nc1ccc(F)c(-c2cn3nc(N4CCOCC4)cnc3n2)c1)N1CCCC1
InChIInChI=1S/C19H22FN7O3S.C15H15FN6O/c20-16-4-3-14(24-31(28,29)26-5-1-2-6-26)11-15(16)17-13-27-19(22-17)21-12-18(23-27)25-7-9-30-10-8-25;16-12-2-1-10(17)7-11(12)13-9-22-15(19-13)18-8-14(20-22)21-3-5-23-6-4-21/h3-4,11-13,24H,1-2,5-10H2;1-2,7-9H,3-6,17H2
InChIKeyBRLQZCQTYVUDRT-UHFFFAOYSA-N
XLogP2.87
TPSA186.53 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.82
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(2-morpholin-4-ylimidazo[1,2-b][1,2,4]triazin-6-yl)aniline;N-[4-fluoro-3-(2-morpholin-4-ylimidazo[1,2-b][1,2,4]triazin-6-yl)phenyl]pyrrolidine-1-sulfonamide?
The IUPAC name of 4-fluoro-3-(2-morpholin-4-ylimidazo[1,2-b][1,2,4]triazin-6-yl)aniline;N-[4-fluoro-3-(2-morpholin-4-ylimidazo[1,2-b][1,2,4]triazin-6-yl)phenyl]pyrrolidine-1-sulfonamide (CID 157439168) is 4-fluoro-3-(2-morpholin-4-ylimidazo[1,2-b][1,2,4]triazin-6-yl)aniline;N-[4-fluoro-3-(2-morpholin-4-ylimidazo[1,2-b][1,2,4]triazin-6-yl)phenyl]pyrrolidine-1-sulfonamide.
What is the SMILES notation for 4-fluoro-3-(2-morpholin-4-ylimidazo[1,2-b][1,2,4]triazin-6-yl)aniline;N-[4-fluoro-3-(2-morpholin-4-ylimidazo[1,2-b][1,2,4]triazin-6-yl)phenyl]pyrrolidine-1-sulfonamide?
The canonical SMILES for 4-fluoro-3-(2-morpholin-4-ylimidazo[1,2-b][1,2,4]triazin-6-yl)aniline;N-[4-fluoro-3-(2-morpholin-4-ylimidazo[1,2-b][1,2,4]triazin-6-yl)phenyl]pyrrolidine-1-sulfonamide is Nc1ccc(F)c(-c2cn3nc(N4CCOCC4)cnc3n2)c1.O=S(=O)(Nc1ccc(F)c(-c2cn3nc(N4CCOCC4)cnc3n2)c1)N1CCCC1.
What is the InChIKey of 4-fluoro-3-(2-morpholin-4-ylimidazo[1,2-b][1,2,4]triazin-6-yl)aniline;N-[4-fluoro-3-(2-morpholin-4-ylimidazo[1,2-b][1,2,4]triazin-6-yl)phenyl]pyrrolidine-1-sulfonamide?
The InChIKey is BRLQZCQTYVUDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN7O3S.C15H15FN6O/c20-16-4-3-14(24-31(28,29)26-5-1-2-6-26)11-15(16)17-13-27-19(22-17)21-12-18(23-27)25-7-9-30-10-8-25;16-12-2-1-10(17)7-11(12)13-9-22-15(19-13)18-8-14(20-22)21-3-5-23-6-4-21/h3-4,11-13,24H,1-2,5-10H2;1-2,7-9H,3-6,17H2.
What are the key properties of 4-fluoro-3-(2-morpholin-4-ylimidazo[1,2-b][1,2,4]triazin-6-yl)aniline;N-[4-fluoro-3-(2-morpholin-4-ylimidazo[1,2-b][1,2,4]triazin-6-yl)phenyl]pyrrolidine-1-sulfonamide?
4-fluoro-3-(2-morpholin-4-ylimidazo[1,2-b][1,2,4]triazin-6-yl)aniline;N-[4-fluoro-3-(2-morpholin-4-ylimidazo[1,2-b][1,2,4]triazin-6-yl)phenyl]pyrrolidine-1-sulfonamide has a molecular weight of 761.82 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(2-morpholin-4-ylimidazo[1,2-b][1,2,4]triazin-6-yl)aniline;N-[4-fluoro-3-(2-morpholin-4-ylimidazo[1,2-b][1,2,4]triazin-6-yl)phenyl]pyrrolidine-1-sulfonamide is sourced from PubChem (CID 157439168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).