[4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-propylcarbamic acid

C23H26N6O4 — CID 71166261

IUPAC[4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-propylcarbamic acid
SMILESCCCN(C(=O)O)C(=O)c1cn2ncnc(Nc3cc(C(=O)NC4CC4)ccc3C)c2c1C
InChIInChI=1S/C23H26N6O4/c1-4-9-28(23(32)33)22(31)17-11-29-19(14(17)3)20(24-12-25-29)27-18-10-15(6-5-13(18)2)21(30)26-16-7-8-16/h5-6,10-12,16H,4,7-9H2,1-3H3,(H,26,30)(H,32,33)(H,24,25,27)
InChIKeyFLOZKRDJUXWTQV-UHFFFAOYSA-N
MW450.50 g/mol
LogP3.51
Rot. Bonds7

About [4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-propylcarbamic acid

[4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-propylcarbamic acid (PubChem CID 71166261) has the molecular formula C23H26N6O4 and a molecular weight of 450.50 g/mol. Its IUPAC name is [4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-propylcarbamic acid.

Molecular Properties

Compound Name[4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-propylcarbamic acid
PubChem CID71166261
Molecular FormulaC23H26N6O4
Molecular Weight450.50 g/mol
Exact Mass450.20
IUPAC Name[4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-propylcarbamic acid
SMILESCCCN(C(=O)O)C(=O)c1cn2ncnc(Nc3cc(C(=O)NC4CC4)ccc3C)c2c1C
InChIInChI=1S/C23H26N6O4/c1-4-9-28(23(32)33)22(31)17-11-29-19(14(17)3)20(24-12-25-29)27-18-10-15(6-5-13(18)2)21(30)26-16-7-8-16/h5-6,10-12,16H,4,7-9H2,1-3H3,(H,26,30)(H,32,33)(H,24,25,27)
InChIKeyFLOZKRDJUXWTQV-UHFFFAOYSA-N
XLogP3.51
TPSA128.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[[4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-propylcarbamoyl]oxymethyl 2-hydroxyacetate
CID 89162704
N-butyl-4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 10251577
N-[(2S)-butan-2-yl]-4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 10477230
4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-methyl-N-(2-methylpropyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 10002229
4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-N-(2-methoxyethyl)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 10002351
N-cyclopropyl-4-methyl-3-[(5-methyl-6-prop-2-ynoylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]benzamide
CID 58780486
5-methyl-4-[2-methyl-5-(propylcarbamoyl)anilino]-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 46939848
4-[5-(ethylcarbamoyl)-2-methylanilino]-5-methyl-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 10023556
[[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
4-[[2-cyclopropylethyl-[4-[5-(ethylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]carbamoyl]oxymethoxy]-4-oxobutanoic acid
CID 89173661
[4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]imino-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-propylcarbamic acid
CID 71166138
ethyl 4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 16726210

Frequently Asked Questions

What is the IUPAC name of [4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-propylcarbamic acid?
The IUPAC name of [4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-propylcarbamic acid (CID 71166261) is [4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-propylcarbamic acid.
What is the SMILES notation for [4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-propylcarbamic acid?
The canonical SMILES for [4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-propylcarbamic acid is CCCN(C(=O)O)C(=O)c1cn2ncnc(Nc3cc(C(=O)NC4CC4)ccc3C)c2c1C.
What is the InChIKey of [4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-propylcarbamic acid?
The InChIKey is FLOZKRDJUXWTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O4/c1-4-9-28(23(32)33)22(31)17-11-29-19(14(17)3)20(24-12-25-29)27-18-10-15(6-5-13(18)2)21(30)26-16-7-8-16/h5-6,10-12,16H,4,7-9H2,1-3H3,(H,26,30)(H,32,33)(H,24,25,27).
What are the key properties of [4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-propylcarbamic acid?
[4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-propylcarbamic acid has a molecular weight of 450.50 g/mol, XLogP of 3.51, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-propylcarbamic acid is sourced from PubChem (CID 71166261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).