[[5-methyl-4-[2-methyl-5-(propylcarbamoyl)anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-propylcarbamoyl]oxymethyl pyridine-4-carboxylate

C30H33N7O6 — CID 89173656

IUPAC[[5-methyl-4-[2-methyl-5-(propylcarbamoyl)anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-propylcarbamoyl]oxymethyl pyridine-4-carboxylate
SMILESCCCNC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)N(CCC)C(=O)OCOC(=O)c4ccncc4)c(C)c23)c1
InChIInChI=1S/C30H33N7O6/c1-5-11-32-27(38)22-8-7-19(3)24(15-22)35-26-25-20(4)23(16-37(25)34-17-33-26)28(39)36(14-6-2)30(41)43-18-42-29(40)21-9-12-31-13-10-21/h7-10,12-13,15-17H,5-6,11,14,18H2,1-4H3,(H,32,38)(H,33,34,35)
InChIKeyJPUAOTAGTKMSFZ-UHFFFAOYSA-N
MW587.64 g/mol
LogP4.43
Rot. Bonds11

About [[5-methyl-4-[2-methyl-5-(propylcarbamoyl)anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-propylcarbamoyl]oxymethyl pyridine-4-carboxylate

[[5-methyl-4-[2-methyl-5-(propylcarbamoyl)anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-propylcarbamoyl]oxymethyl pyridine-4-carboxylate (PubChem CID 89173656) has the molecular formula C30H33N7O6 and a molecular weight of 587.64 g/mol. Its IUPAC name is [[5-methyl-4-[2-methyl-5-(propylcarbamoyl)anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-propylcarbamoyl]oxymethyl pyridine-4-carboxylate.

Molecular Properties

Compound Name[[5-methyl-4-[2-methyl-5-(propylcarbamoyl)anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-propylcarbamoyl]oxymethyl pyridine-4-carboxylate
PubChem CID89173656
Molecular FormulaC30H33N7O6
Molecular Weight587.64 g/mol
Exact Mass587.25
IUPAC Name[[5-methyl-4-[2-methyl-5-(propylcarbamoyl)anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-propylcarbamoyl]oxymethyl pyridine-4-carboxylate
SMILESCCCNC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)N(CCC)C(=O)OCOC(=O)c4ccncc4)c(C)c23)c1
InChIInChI=1S/C30H33N7O6/c1-5-11-32-27(38)22-8-7-19(3)24(15-22)35-26-25-20(4)23(16-37(25)34-17-33-26)28(39)36(14-6-2)30(41)43-18-42-29(40)21-9-12-31-13-10-21/h7-10,12-13,15-17H,5-6,11,14,18H2,1-4H3,(H,32,38)(H,33,34,35)
InChIKeyJPUAOTAGTKMSFZ-UHFFFAOYSA-N
XLogP4.43
TPSA157.12 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.64
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[5-methyl-4-[2-methyl-5-(propylcarbamoyl)anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-propylcarbamoyl]oxymethyl pyridine-4-carboxylate?
The IUPAC name of [[5-methyl-4-[2-methyl-5-(propylcarbamoyl)anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-propylcarbamoyl]oxymethyl pyridine-4-carboxylate (CID 89173656) is [[5-methyl-4-[2-methyl-5-(propylcarbamoyl)anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-propylcarbamoyl]oxymethyl pyridine-4-carboxylate.
What is the SMILES notation for [[5-methyl-4-[2-methyl-5-(propylcarbamoyl)anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-propylcarbamoyl]oxymethyl pyridine-4-carboxylate?
The canonical SMILES for [[5-methyl-4-[2-methyl-5-(propylcarbamoyl)anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-propylcarbamoyl]oxymethyl pyridine-4-carboxylate is CCCNC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)N(CCC)C(=O)OCOC(=O)c4ccncc4)c(C)c23)c1.
What is the InChIKey of [[5-methyl-4-[2-methyl-5-(propylcarbamoyl)anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-propylcarbamoyl]oxymethyl pyridine-4-carboxylate?
The InChIKey is JPUAOTAGTKMSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O6/c1-5-11-32-27(38)22-8-7-19(3)24(15-22)35-26-25-20(4)23(16-37(25)34-17-33-26)28(39)36(14-6-2)30(41)43-18-42-29(40)21-9-12-31-13-10-21/h7-10,12-13,15-17H,5-6,11,14,18H2,1-4H3,(H,32,38)(H,33,34,35).
What are the key properties of [[5-methyl-4-[2-methyl-5-(propylcarbamoyl)anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-propylcarbamoyl]oxymethyl pyridine-4-carboxylate?
[[5-methyl-4-[2-methyl-5-(propylcarbamoyl)anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-propylcarbamoyl]oxymethyl pyridine-4-carboxylate has a molecular weight of 587.64 g/mol, XLogP of 4.43, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-methyl-4-[2-methyl-5-(propylcarbamoyl)anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-propylcarbamoyl]oxymethyl pyridine-4-carboxylate is sourced from PubChem (CID 89173656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).