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

C26H32N6O — CID 142823425

IUPAC5-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
SMILESC=C(N[C@H]1CC1C)c1ccc(C)c(Nc2ncnn3cc(C(=O)NC/C(C)=C/C)c(C)c23)c1
InChIInChI=1S/C26H32N6O/c1-7-15(2)12-27-26(33)21-13-32-24(18(21)5)25(28-14-29-32)31-23-11-20(9-8-16(23)3)19(6)30-22-10-17(22)4/h7-9,11,13-14,17,22,30H,6,10,12H2,1-5H3,(H,27,33)(H,28,29,31)/b15-7+/t17?,22-/m0/s1
InChIKeyVYIVXIZYTBGVRY-KIIBIATFSA-N
MW444.58 g/mol
LogP4.75
Rot. Bonds8

About 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

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 (PubChem CID 142823425) has the molecular formula C26H32N6O and a molecular weight of 444.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID142823425
Molecular FormulaC26H32N6O
Molecular Weight444.58 g/mol
Exact Mass444.26
IUPAC Name5-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
SMILESC=C(N[C@H]1CC1C)c1ccc(C)c(Nc2ncnn3cc(C(=O)NC/C(C)=C/C)c(C)c23)c1
InChIInChI=1S/C26H32N6O/c1-7-15(2)12-27-26(33)21-13-32-24(18(21)5)25(28-14-29-32)31-23-11-20(9-8-16(23)3)19(6)30-22-10-17(22)4/h7-9,11,13-14,17,22,30H,6,10,12H2,1-5H3,(H,27,33)(H,28,29,31)/b15-7+/t17?,22-/m0/s1
InChIKeyVYIVXIZYTBGVRY-KIIBIATFSA-N
XLogP4.75
TPSA83.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-4-[2-methyl-5-(propylcarbamoyl)anilino]-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 46939848
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
4-[5-(ethylcarbamoyl)-2-methylanilino]-5-methyl-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 10023556
N-cyclopropyl-4-methyl-3-[(5-methyl-6-prop-2-ynoylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]benzamide
CID 58780486
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-amino-2-methylanilino)-N-ethyl-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 24755389
4-[5-[(2,5-dimethylpyrazol-3-yl)carbamoyl]-2-methylanilino]-N-ethyl-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 58780436
[4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-propylcarbamic acid
CID 71166261
N-(furan-2-ylmethyl)-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 10181353
N-ethyl-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide;methanesulfonic acid
CID 22558499

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(N[C@H]1CC1C)c1ccc(C)c(Nc2ncnn3cc(C(=O)NC/C(C)=C/C)c(C)c23)c1.
What is the InChIKey of 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?
The InChIKey is VYIVXIZYTBGVRY-KIIBIATFSA-N. The full InChI is InChI=1S/C26H32N6O/c1-7-15(2)12-27-26(33)21-13-32-24(18(21)5)25(28-14-29-32)31-23-11-20(9-8-16(23)3)19(6)30-22-10-17(22)4/h7-9,11,13-14,17,22,30H,6,10,12H2,1-5H3,(H,27,33)(H,28,29,31)/b15-7+/t17?,22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 444.58 g/mol, XLogP of 4.75, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142823425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).