4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methyl-N-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

C20H24N6O3 — CID 10222375

IUPAC4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methyl-N-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
SMILESCONC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)NC(C)C)c(C)c23)c1
InChIInChI=1S/C20H24N6O3/c1-11(2)23-20(28)15-9-26-17(13(15)4)18(21-10-22-26)24-16-8-14(7-6-12(16)3)19(27)25-29-5/h6-11H,1-5H3,(H,23,28)(H,25,27)(H,21,22,24)
InChIKeyRELNTJYHSYJKCZ-UHFFFAOYSA-N
MW396.45 g/mol
LogP2.52
Rot. Bonds6

About 4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methyl-N-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methyl-N-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (PubChem CID 10222375) has the molecular formula C20H24N6O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is 4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methyl-N-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.

Molecular Properties

Compound Name4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methyl-N-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
PubChem CID10222375
Molecular FormulaC20H24N6O3
Molecular Weight396.45 g/mol
Exact Mass396.19
IUPAC Name4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methyl-N-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
SMILESCONC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)NC(C)C)c(C)c23)c1
InChIInChI=1S/C20H24N6O3/c1-11(2)23-20(28)15-9-26-17(13(15)4)18(21-10-22-26)24-16-8-14(7-6-12(16)3)19(27)25-29-5/h6-11H,1-5H3,(H,23,28)(H,25,27)(H,21,22,24)
InChIKeyRELNTJYHSYJKCZ-UHFFFAOYSA-N
XLogP2.52
TPSA109.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methyl-N-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The IUPAC name of 4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methyl-N-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (CID 10222375) is 4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methyl-N-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.
What is the SMILES notation for 4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methyl-N-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The canonical SMILES for 4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methyl-N-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is CONC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)NC(C)C)c(C)c23)c1.
What is the InChIKey of 4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methyl-N-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The InChIKey is RELNTJYHSYJKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O3/c1-11(2)23-20(28)15-9-26-17(13(15)4)18(21-10-22-26)24-16-8-14(7-6-12(16)3)19(27)25-29-5/h6-11H,1-5H3,(H,23,28)(H,25,27)(H,21,22,24).
What are the key properties of 4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methyl-N-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methyl-N-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide has a molecular weight of 396.45 g/mol, XLogP of 2.52, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methyl-N-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is sourced from PubChem (CID 10222375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).