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

C23H21N7O3S2 — CID 90386078

IUPAC2-methoxy-5-[4-[(4-methyl-1,3-thiazol-2-yl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide
SMILESCOc1ncc(-c2nc(NCc3nc(C)cs3)c3c(-c4ccccc4)ccn3n2)cc1S(N)(=O)=O
InChIInChI=1S/C23H21N7O3S2/c1-14-13-34-19(27-14)12-25-22-20-17(15-6-4-3-5-7-15)8-9-30(20)29-21(28-22)16-10-18(35(24,31)32)23(33-2)26-11-16/h3-11,13H,12H2,1-2H3,(H2,24,31,32)(H,25,28,29)
InChIKeyHZWDLHQQKYQFMQ-UHFFFAOYSA-N
MW507.60 g/mol
LogP3.49
Rot. Bonds7

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

2-methoxy-5-[4-[(4-methyl-1,3-thiazol-2-yl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide (PubChem CID 90386078) has the molecular formula C23H21N7O3S2 and a molecular weight of 507.60 g/mol. Its IUPAC name is 2-methoxy-5-[4-[(4-methyl-1,3-thiazol-2-yl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name2-methoxy-5-[4-[(4-methyl-1,3-thiazol-2-yl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide
PubChem CID90386078
Molecular FormulaC23H21N7O3S2
Molecular Weight507.60 g/mol
Exact Mass507.11
IUPAC Name2-methoxy-5-[4-[(4-methyl-1,3-thiazol-2-yl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide
SMILESCOc1ncc(-c2nc(NCc3nc(C)cs3)c3c(-c4ccccc4)ccn3n2)cc1S(N)(=O)=O
InChIInChI=1S/C23H21N7O3S2/c1-14-13-34-19(27-14)12-25-22-20-17(15-6-4-3-5-7-15)8-9-30(20)29-21(28-22)16-10-18(35(24,31)32)23(33-2)26-11-16/h3-11,13H,12H2,1-2H3,(H2,24,31,32)(H,25,28,29)
InChIKeyHZWDLHQQKYQFMQ-UHFFFAOYSA-N
XLogP3.49
TPSA137.39 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.60
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[4-[(4-methyl-1,3-thiazol-2-yl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?
The IUPAC name of 2-methoxy-5-[4-[(4-methyl-1,3-thiazol-2-yl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide (CID 90386078) is 2-methoxy-5-[4-[(4-methyl-1,3-thiazol-2-yl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide.
What is the SMILES notation for 2-methoxy-5-[4-[(4-methyl-1,3-thiazol-2-yl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?
The canonical SMILES for 2-methoxy-5-[4-[(4-methyl-1,3-thiazol-2-yl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide is COc1ncc(-c2nc(NCc3nc(C)cs3)c3c(-c4ccccc4)ccn3n2)cc1S(N)(=O)=O.
What is the InChIKey of 2-methoxy-5-[4-[(4-methyl-1,3-thiazol-2-yl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?
The InChIKey is HZWDLHQQKYQFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7O3S2/c1-14-13-34-19(27-14)12-25-22-20-17(15-6-4-3-5-7-15)8-9-30(20)29-21(28-22)16-10-18(35(24,31)32)23(33-2)26-11-16/h3-11,13H,12H2,1-2H3,(H2,24,31,32)(H,25,28,29).
What are the key properties of 2-methoxy-5-[4-[(4-methyl-1,3-thiazol-2-yl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?
2-methoxy-5-[4-[(4-methyl-1,3-thiazol-2-yl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide has a molecular weight of 507.60 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[4-[(4-methyl-1,3-thiazol-2-yl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 90386078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).