2-(6-methoxy-5-methylsulfonyl-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

C25H22N6O3S — CID 118124133

IUPAC2-(6-methoxy-5-methylsulfonyl-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCOc1ncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)cc1S(C)(=O)=O
InChIInChI=1S/C25H22N6O3S/c1-34-25-21(35(2,32)33)14-18(15-28-25)23-29-24(27-16-19-10-6-7-12-26-19)22-20(11-13-31(22)30-23)17-8-4-3-5-9-17/h3-15H,16H2,1-2H3,(H,27,29,30)
InChIKeyHYVWEPZWUVUORM-UHFFFAOYSA-N
MW486.56 g/mol
LogP3.88
Rot. Bonds7

About 2-(6-methoxy-5-methylsulfonyl-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

2-(6-methoxy-5-methylsulfonyl-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 118124133) has the molecular formula C25H22N6O3S and a molecular weight of 486.56 g/mol. Its IUPAC name is 2-(6-methoxy-5-methylsulfonyl-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name2-(6-methoxy-5-methylsulfonyl-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID118124133
Molecular FormulaC25H22N6O3S
Molecular Weight486.56 g/mol
Exact Mass486.15
IUPAC Name2-(6-methoxy-5-methylsulfonyl-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCOc1ncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)cc1S(C)(=O)=O
InChIInChI=1S/C25H22N6O3S/c1-34-25-21(35(2,32)33)14-18(15-28-25)23-29-24(27-16-19-10-6-7-12-26-19)22-20(11-13-31(22)30-23)17-8-4-3-5-9-17/h3-15H,16H2,1-2H3,(H,27,29,30)
InChIKeyHYVWEPZWUVUORM-UHFFFAOYSA-N
XLogP3.88
TPSA111.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.56
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(6-methoxy-5-methylsulfonyl-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 2-(6-methoxy-5-methylsulfonyl-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 118124133) is 2-(6-methoxy-5-methylsulfonyl-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 2-(6-methoxy-5-methylsulfonyl-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 2-(6-methoxy-5-methylsulfonyl-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is COc1ncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)cc1S(C)(=O)=O.
What is the InChIKey of 2-(6-methoxy-5-methylsulfonyl-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is HYVWEPZWUVUORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O3S/c1-34-25-21(35(2,32)33)14-18(15-28-25)23-29-24(27-16-19-10-6-7-12-26-19)22-20(11-13-31(22)30-23)17-8-4-3-5-9-17/h3-15H,16H2,1-2H3,(H,27,29,30).
What are the key properties of 2-(6-methoxy-5-methylsulfonyl-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
2-(6-methoxy-5-methylsulfonyl-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 486.56 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methoxy-5-methylsulfonyl-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 118124133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).