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

C25H23N7O4S — CID 90386509

IUPAC2-methoxy-5-[4-[(6-methoxy-2-pyridinyl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide
SMILESCOc1cccc(CNc2nc(-c3cnc(OC)c(S(N)(=O)=O)c3)nn3ccc(-c4ccccc4)c23)n1
InChIInChI=1S/C25H23N7O4S/c1-35-21-10-6-9-18(29-21)15-27-24-22-19(16-7-4-3-5-8-16)11-12-32(22)31-23(30-24)17-13-20(37(26,33)34)25(36-2)28-14-17/h3-14H,15H2,1-2H3,(H2,26,33,34)(H,27,30,31)
InChIKeySJJNUHSQEZSSSS-UHFFFAOYSA-N
MW517.57 g/mol
LogP3.13
Rot. Bonds8

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

2-methoxy-5-[4-[(6-methoxy-2-pyridinyl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide (PubChem CID 90386509) has the molecular formula C25H23N7O4S and a molecular weight of 517.57 g/mol. Its IUPAC name is 2-methoxy-5-[4-[(6-methoxy-2-pyridinyl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name2-methoxy-5-[4-[(6-methoxy-2-pyridinyl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide
PubChem CID90386509
Molecular FormulaC25H23N7O4S
Molecular Weight517.57 g/mol
Exact Mass517.15
IUPAC Name2-methoxy-5-[4-[(6-methoxy-2-pyridinyl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide
SMILESCOc1cccc(CNc2nc(-c3cnc(OC)c(S(N)(=O)=O)c3)nn3ccc(-c4ccccc4)c23)n1
InChIInChI=1S/C25H23N7O4S/c1-35-21-10-6-9-18(29-21)15-27-24-22-19(16-7-4-3-5-8-16)11-12-32(22)31-23(30-24)17-13-20(37(26,33)34)25(36-2)28-14-17/h3-14H,15H2,1-2H3,(H2,26,33,34)(H,27,30,31)
InChIKeySJJNUHSQEZSSSS-UHFFFAOYSA-N
XLogP3.13
TPSA146.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.57
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-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 2-methoxy-5-[4-[(6-methoxy-2-pyridinyl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide (CID 90386509) is 2-methoxy-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 2-methoxy-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 2-methoxy-5-[4-[(6-methoxy-2-pyridinyl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide is COc1cccc(CNc2nc(-c3cnc(OC)c(S(N)(=O)=O)c3)nn3ccc(-c4ccccc4)c23)n1.
What is the InChIKey of 2-methoxy-5-[4-[(6-methoxy-2-pyridinyl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?
The InChIKey is SJJNUHSQEZSSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7O4S/c1-35-21-10-6-9-18(29-21)15-27-24-22-19(16-7-4-3-5-8-16)11-12-32(22)31-23(30-24)17-13-20(37(26,33)34)25(36-2)28-14-17/h3-14H,15H2,1-2H3,(H2,26,33,34)(H,27,30,31).
What are the key properties of 2-methoxy-5-[4-[(6-methoxy-2-pyridinyl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?
2-methoxy-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 517.57 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-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 90386509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).