N-cyclopropyl-4-methyl-3-[(5-methyl-6-prop-2-ynoylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]benzamide

C21H19N5O2 — CID 58780486

IUPACN-cyclopropyl-4-methyl-3-[(5-methyl-6-prop-2-ynoylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]benzamide
SMILESC#CC(=O)c1cn2ncnc(Nc3cc(C(=O)NC4CC4)ccc3C)c2c1C
InChIInChI=1S/C21H19N5O2/c1-4-18(27)16-10-26-19(13(16)3)20(22-11-23-26)25-17-9-14(6-5-12(17)2)21(28)24-15-7-8-15/h1,5-6,9-11,15H,7-8H2,2-3H3,(H,24,28)(H,22,23,25)
InChIKeyPKVXQAOJUANMPM-UHFFFAOYSA-N
MW373.42 g/mol
LogP2.80
Rot. Bonds5

About N-cyclopropyl-4-methyl-3-[(5-methyl-6-prop-2-ynoylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]benzamide

N-cyclopropyl-4-methyl-3-[(5-methyl-6-prop-2-ynoylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]benzamide (PubChem CID 58780486) has the molecular formula C21H19N5O2 and a molecular weight of 373.42 g/mol. Its IUPAC name is N-cyclopropyl-4-methyl-3-[(5-methyl-6-prop-2-ynoylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-methyl-3-[(5-methyl-6-prop-2-ynoylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]benzamide
PubChem CID58780486
Molecular FormulaC21H19N5O2
Molecular Weight373.42 g/mol
Exact Mass373.15
IUPAC NameN-cyclopropyl-4-methyl-3-[(5-methyl-6-prop-2-ynoylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]benzamide
SMILESC#CC(=O)c1cn2ncnc(Nc3cc(C(=O)NC4CC4)ccc3C)c2c1C
InChIInChI=1S/C21H19N5O2/c1-4-18(27)16-10-26-19(13(16)3)20(22-11-23-26)25-17-9-14(6-5-12(17)2)21(28)24-15-7-8-15/h1,5-6,9-11,15H,7-8H2,2-3H3,(H,24,28)(H,22,23,25)
InChIKeyPKVXQAOJUANMPM-UHFFFAOYSA-N
XLogP2.80
TPSA88.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-butyl-4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 10251577
4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-N-(2-methoxyethyl)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 10002351
4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-methyl-N-(2-methylpropyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 10002229
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-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-propylcarbamic acid
CID 71166261
[[4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-propylcarbamoyl]oxymethyl 2-hydroxyacetate
CID 89162704
5-methyl-4-[2-methyl-5-(propylcarbamoyl)anilino]-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 46939848
methyl 4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 24755186
4-[5-(ethylcarbamoyl)-2-methylanilino]-5-methyl-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 10023556
ethyl 4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 16726210
3-[[6-(2-methoxybenzoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N,4-dimethylbenzamide
CID 56663286
5-methyl-N-[(E)-2-methylbut-2-enyl]-4-[2-methyl-5-[1-[[(1S)-2-methylcyclopropyl]amino]ethenyl]anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 142823425

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-methyl-3-[(5-methyl-6-prop-2-ynoylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]benzamide?
The IUPAC name of N-cyclopropyl-4-methyl-3-[(5-methyl-6-prop-2-ynoylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]benzamide (CID 58780486) is N-cyclopropyl-4-methyl-3-[(5-methyl-6-prop-2-ynoylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]benzamide.
What is the SMILES notation for N-cyclopropyl-4-methyl-3-[(5-methyl-6-prop-2-ynoylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]benzamide?
The canonical SMILES for N-cyclopropyl-4-methyl-3-[(5-methyl-6-prop-2-ynoylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]benzamide is C#CC(=O)c1cn2ncnc(Nc3cc(C(=O)NC4CC4)ccc3C)c2c1C.
What is the InChIKey of N-cyclopropyl-4-methyl-3-[(5-methyl-6-prop-2-ynoylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]benzamide?
The InChIKey is PKVXQAOJUANMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2/c1-4-18(27)16-10-26-19(13(16)3)20(22-11-23-26)25-17-9-14(6-5-12(17)2)21(28)24-15-7-8-15/h1,5-6,9-11,15H,7-8H2,2-3H3,(H,24,28)(H,22,23,25).
What are the key properties of N-cyclopropyl-4-methyl-3-[(5-methyl-6-prop-2-ynoylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]benzamide?
N-cyclopropyl-4-methyl-3-[(5-methyl-6-prop-2-ynoylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]benzamide has a molecular weight of 373.42 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-methyl-3-[(5-methyl-6-prop-2-ynoylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]benzamide is sourced from PubChem (CID 58780486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).