2-methoxy-5-[5-phenyl-4-(pyrimidin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide

C23H20N8O3S — CID 90386363

IUPAC2-methoxy-5-[5-phenyl-4-(pyrimidin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide
SMILESCOc1ncc(-c2nc(NCc3ncccn3)c3c(-c4ccccc4)ccn3n2)cc1S(N)(=O)=O
InChIInChI=1S/C23H20N8O3S/c1-34-23-18(35(24,32)33)12-16(13-28-23)21-29-22(27-14-19-25-9-5-10-26-19)20-17(8-11-31(20)30-21)15-6-3-2-4-7-15/h2-13H,14H2,1H3,(H2,24,32,33)(H,27,29,30)
InChIKeyPDQDSLIKZUCBLC-UHFFFAOYSA-N
MW488.53 g/mol
LogP2.52
Rot. Bonds7

About 2-methoxy-5-[5-phenyl-4-(pyrimidin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide

2-methoxy-5-[5-phenyl-4-(pyrimidin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide (PubChem CID 90386363) has the molecular formula C23H20N8O3S and a molecular weight of 488.53 g/mol. Its IUPAC name is 2-methoxy-5-[5-phenyl-4-(pyrimidin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name2-methoxy-5-[5-phenyl-4-(pyrimidin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide
PubChem CID90386363
Molecular FormulaC23H20N8O3S
Molecular Weight488.53 g/mol
Exact Mass488.14
IUPAC Name2-methoxy-5-[5-phenyl-4-(pyrimidin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide
SMILESCOc1ncc(-c2nc(NCc3ncccn3)c3c(-c4ccccc4)ccn3n2)cc1S(N)(=O)=O
InChIInChI=1S/C23H20N8O3S/c1-34-23-18(35(24,32)33)12-16(13-28-23)21-29-22(27-14-19-25-9-5-10-26-19)20-17(8-11-31(20)30-21)15-6-3-2-4-7-15/h2-13H,14H2,1H3,(H2,24,32,33)(H,27,29,30)
InChIKeyPDQDSLIKZUCBLC-UHFFFAOYSA-N
XLogP2.52
TPSA150.28 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.53
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[5-phenyl-4-(pyrimidin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?
The IUPAC name of 2-methoxy-5-[5-phenyl-4-(pyrimidin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide (CID 90386363) is 2-methoxy-5-[5-phenyl-4-(pyrimidin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide.
What is the SMILES notation for 2-methoxy-5-[5-phenyl-4-(pyrimidin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?
The canonical SMILES for 2-methoxy-5-[5-phenyl-4-(pyrimidin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide is COc1ncc(-c2nc(NCc3ncccn3)c3c(-c4ccccc4)ccn3n2)cc1S(N)(=O)=O.
What is the InChIKey of 2-methoxy-5-[5-phenyl-4-(pyrimidin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?
The InChIKey is PDQDSLIKZUCBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N8O3S/c1-34-23-18(35(24,32)33)12-16(13-28-23)21-29-22(27-14-19-25-9-5-10-26-19)20-17(8-11-31(20)30-21)15-6-3-2-4-7-15/h2-13H,14H2,1H3,(H2,24,32,33)(H,27,29,30).
What are the key properties of 2-methoxy-5-[5-phenyl-4-(pyrimidin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?
2-methoxy-5-[5-phenyl-4-(pyrimidin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide has a molecular weight of 488.53 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[5-phenyl-4-(pyrimidin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 90386363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).