4-[5-(ethylcarbamoyl)-2-methylanilino]-5-methyl-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

C21H26N6O2 — CID 10023556

IUPAC4-[5-(ethylcarbamoyl)-2-methylanilino]-5-methyl-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
SMILESCCCNC(=O)c1cn2ncnc(Nc3cc(C(=O)NCC)ccc3C)c2c1C
InChIInChI=1S/C21H26N6O2/c1-5-9-23-21(29)16-11-27-18(14(16)4)19(24-12-25-27)26-17-10-15(8-7-13(17)3)20(28)22-6-2/h7-8,10-12H,5-6,9H2,1-4H3,(H,22,28)(H,23,29)(H,24,25,26)
InChIKeyVDWSRHBIDMWHNU-UHFFFAOYSA-N
MW394.48 g/mol
LogP2.98
Rot. Bonds7

About 4-[5-(ethylcarbamoyl)-2-methylanilino]-5-methyl-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

4-[5-(ethylcarbamoyl)-2-methylanilino]-5-methyl-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (PubChem CID 10023556) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is 4-[5-(ethylcarbamoyl)-2-methylanilino]-5-methyl-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.

Molecular Properties

Compound Name4-[5-(ethylcarbamoyl)-2-methylanilino]-5-methyl-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
PubChem CID10023556
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Name4-[5-(ethylcarbamoyl)-2-methylanilino]-5-methyl-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
SMILESCCCNC(=O)c1cn2ncnc(Nc3cc(C(=O)NCC)ccc3C)c2c1C
InChIInChI=1S/C21H26N6O2/c1-5-9-23-21(29)16-11-27-18(14(16)4)19(24-12-25-27)26-17-10-15(8-7-13(17)3)20(28)22-6-2/h7-8,10-12H,5-6,9H2,1-4H3,(H,22,28)(H,23,29)(H,24,25,26)
InChIKeyVDWSRHBIDMWHNU-UHFFFAOYSA-N
XLogP2.98
TPSA100.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(ethylcarbamoyl)-2-methylanilino]-5-methyl-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The IUPAC name of 4-[5-(ethylcarbamoyl)-2-methylanilino]-5-methyl-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (CID 10023556) is 4-[5-(ethylcarbamoyl)-2-methylanilino]-5-methyl-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.
What is the SMILES notation for 4-[5-(ethylcarbamoyl)-2-methylanilino]-5-methyl-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The canonical SMILES for 4-[5-(ethylcarbamoyl)-2-methylanilino]-5-methyl-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is CCCNC(=O)c1cn2ncnc(Nc3cc(C(=O)NCC)ccc3C)c2c1C.
What is the InChIKey of 4-[5-(ethylcarbamoyl)-2-methylanilino]-5-methyl-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The InChIKey is VDWSRHBIDMWHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-5-9-23-21(29)16-11-27-18(14(16)4)19(24-12-25-27)26-17-10-15(8-7-13(17)3)20(28)22-6-2/h7-8,10-12H,5-6,9H2,1-4H3,(H,22,28)(H,23,29)(H,24,25,26).
What are the key properties of 4-[5-(ethylcarbamoyl)-2-methylanilino]-5-methyl-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
4-[5-(ethylcarbamoyl)-2-methylanilino]-5-methyl-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide has a molecular weight of 394.48 g/mol, XLogP of 2.98, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(ethylcarbamoyl)-2-methylanilino]-5-methyl-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is sourced from PubChem (CID 10023556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).