5-[4-[(6-methoxy-2-pyridinyl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide

C24H21N7O3S — CID 90386293

IUPAC5-[4-[(6-methoxy-2-pyridinyl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide
SMILESCOc1cccc(CNc2nc(-c3cncc(S(N)(=O)=O)c3)nn3ccc(-c4ccccc4)c23)n1
InChIInChI=1S/C24H21N7O3S/c1-34-21-9-5-8-18(28-21)14-27-24-22-20(16-6-3-2-4-7-16)10-11-31(22)30-23(29-24)17-12-19(15-26-13-17)35(25,32)33/h2-13,15H,14H2,1H3,(H2,25,32,33)(H,27,29,30)
InChIKeyGTZJQVJOJOKDHK-UHFFFAOYSA-N
MW487.55 g/mol
LogP3.12
Rot. Bonds7

About 5-[4-[(6-methoxy-2-pyridinyl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide

5-[4-[(6-methoxy-2-pyridinyl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide (PubChem CID 90386293) has the molecular formula C24H21N7O3S and a molecular weight of 487.55 g/mol. Its IUPAC name is 5-[4-[(6-methoxy-2-pyridinyl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name5-[4-[(6-methoxy-2-pyridinyl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide
PubChem CID90386293
Molecular FormulaC24H21N7O3S
Molecular Weight487.55 g/mol
Exact Mass487.14
IUPAC Name5-[4-[(6-methoxy-2-pyridinyl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide
SMILESCOc1cccc(CNc2nc(-c3cncc(S(N)(=O)=O)c3)nn3ccc(-c4ccccc4)c23)n1
InChIInChI=1S/C24H21N7O3S/c1-34-21-9-5-8-18(28-21)14-27-24-22-20(16-6-3-2-4-7-16)10-11-31(22)30-23(29-24)17-12-19(15-26-13-17)35(25,32)33/h2-13,15H,14H2,1H3,(H2,25,32,33)(H,27,29,30)
InChIKeyGTZJQVJOJOKDHK-UHFFFAOYSA-N
XLogP3.12
TPSA137.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.55
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(6-methoxy-2-pyridinyl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?
The IUPAC name of 5-[4-[(6-methoxy-2-pyridinyl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide (CID 90386293) is 5-[4-[(6-methoxy-2-pyridinyl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide.
What is the SMILES notation for 5-[4-[(6-methoxy-2-pyridinyl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?
The canonical SMILES for 5-[4-[(6-methoxy-2-pyridinyl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide is COc1cccc(CNc2nc(-c3cncc(S(N)(=O)=O)c3)nn3ccc(-c4ccccc4)c23)n1.
What is the InChIKey of 5-[4-[(6-methoxy-2-pyridinyl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?
The InChIKey is GTZJQVJOJOKDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N7O3S/c1-34-21-9-5-8-18(28-21)14-27-24-22-20(16-6-3-2-4-7-16)10-11-31(22)30-23(29-24)17-12-19(15-26-13-17)35(25,32)33/h2-13,15H,14H2,1H3,(H2,25,32,33)(H,27,29,30).
What are the key properties of 5-[4-[(6-methoxy-2-pyridinyl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?
5-[4-[(6-methoxy-2-pyridinyl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide has a molecular weight of 487.55 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(6-methoxy-2-pyridinyl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 90386293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).