5-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide

C22H19N7O2S2 — CID 90395125

IUPAC5-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide
SMILESCc1nc(CNc2nc(-c3cncc(S(N)(=O)=O)c3)nn3ccc(-c4ccccc4)c23)cs1
InChIInChI=1S/C22H19N7O2S2/c1-14-26-17(13-32-14)11-25-22-20-19(15-5-3-2-4-6-15)7-8-29(20)28-21(27-22)16-9-18(12-24-10-16)33(23,30)31/h2-10,12-13H,11H2,1H3,(H2,23,30,31)(H,25,27,28)
InChIKeyWBRVUKZWRJVLER-UHFFFAOYSA-N
MW477.58 g/mol
LogP3.48
Rot. Bonds6

About 5-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide

5-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide (PubChem CID 90395125) has the molecular formula C22H19N7O2S2 and a molecular weight of 477.58 g/mol. Its IUPAC name is 5-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name5-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide
PubChem CID90395125
Molecular FormulaC22H19N7O2S2
Molecular Weight477.58 g/mol
Exact Mass477.10
IUPAC Name5-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide
SMILESCc1nc(CNc2nc(-c3cncc(S(N)(=O)=O)c3)nn3ccc(-c4ccccc4)c23)cs1
InChIInChI=1S/C22H19N7O2S2/c1-14-26-17(13-32-14)11-25-22-20-19(15-5-3-2-4-6-15)7-8-29(20)28-21(27-22)16-9-18(12-24-10-16)33(23,30)31/h2-10,12-13H,11H2,1H3,(H2,23,30,31)(H,25,27,28)
InChIKeyWBRVUKZWRJVLER-UHFFFAOYSA-N
XLogP3.48
TPSA128.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.58
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?
The IUPAC name of 5-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide (CID 90395125) is 5-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide.
What is the SMILES notation for 5-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?
The canonical SMILES for 5-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide is Cc1nc(CNc2nc(-c3cncc(S(N)(=O)=O)c3)nn3ccc(-c4ccccc4)c23)cs1.
What is the InChIKey of 5-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?
The InChIKey is WBRVUKZWRJVLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7O2S2/c1-14-26-17(13-32-14)11-25-22-20-19(15-5-3-2-4-6-15)7-8-29(20)28-21(27-22)16-9-18(12-24-10-16)33(23,30)31/h2-10,12-13H,11H2,1H3,(H2,23,30,31)(H,25,27,28).
What are the key properties of 5-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?
5-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide has a molecular weight of 477.58 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 90395125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).