1-[2-ethyl-4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,3,4,5-tetrahydropyridin-1-ium-1-yl]-2,3-dimethylbut-2-en-1-one

C34H38N7O2+ — CID 170966919

IUPAC1-[2-ethyl-4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,3,4,5-tetrahydropyridin-1-ium-1-yl]-2,3-dimethylbut-2-en-1-one
SMILESCCC1CC(c2ccn3ncnc(Nc4ccc(Oc5ccc6c(c5)ncn6C)c(C)c4)c23)CC=[N+]1C(=O)C(C)=C(C)C
InChIInChI=1S/C34H38N7O2/c1-7-26-17-24(12-14-40(26)34(42)23(5)21(2)3)28-13-15-41-32(28)33(35-19-37-41)38-25-8-11-31(22(4)16-25)43-27-9-10-30-29(18-27)36-20-39(30)6/h8-11,13-16,18-20,24,26H,7,12,17H2,1-6H3,(H,35,37,38)/q+1
InChIKeyUISXPEFJBSODOR-UHFFFAOYSA-N
MW576.73 g/mol
LogP7.08
Rot. Bonds7

About 1-[2-ethyl-4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,3,4,5-tetrahydropyridin-1-ium-1-yl]-2,3-dimethylbut-2-en-1-one

1-[2-ethyl-4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,3,4,5-tetrahydropyridin-1-ium-1-yl]-2,3-dimethylbut-2-en-1-one (PubChem CID 170966919) has the molecular formula C34H38N7O2+ and a molecular weight of 576.73 g/mol. Its IUPAC name is 1-[2-ethyl-4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,3,4,5-tetrahydropyridin-1-ium-1-yl]-2,3-dimethylbut-2-en-1-one.

Molecular Properties

Compound Name1-[2-ethyl-4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,3,4,5-tetrahydropyridin-1-ium-1-yl]-2,3-dimethylbut-2-en-1-one
PubChem CID170966919
Molecular FormulaC34H38N7O2+
Molecular Weight576.73 g/mol
Exact Mass576.31
IUPAC Name1-[2-ethyl-4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,3,4,5-tetrahydropyridin-1-ium-1-yl]-2,3-dimethylbut-2-en-1-one
SMILESCCC1CC(c2ccn3ncnc(Nc4ccc(Oc5ccc6c(c5)ncn6C)c(C)c4)c23)CC=[N+]1C(=O)C(C)=C(C)C
InChIInChI=1S/C34H38N7O2/c1-7-26-17-24(12-14-40(26)34(42)23(5)21(2)3)28-13-15-41-32(28)33(35-19-37-41)38-25-8-11-31(22(4)16-25)43-27-9-10-30-29(18-27)36-20-39(30)6/h8-11,13-16,18-20,24,26H,7,12,17H2,1-6H3,(H,35,37,38)/q+1
InChIKeyUISXPEFJBSODOR-UHFFFAOYSA-N
XLogP7.08
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.73
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[2-ethyl-4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,3,4,5-tetrahydropyridin-1-ium-1-yl]-2,3-dimethylbut-2-en-1-one with MolForge

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Related Compounds

(E)-4-(3-hydroxypyrrolidin-1-yl)-1-[4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]but-2-en-1-one
CID 170967330
(E)-4-[(3R,4R)-3,4-dimethoxypyrrolidin-1-yl]-1-[4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]but-2-en-1-one
CID 170966884
(E)-4-(3-methoxyazetidin-1-yl)-1-[4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]but-2-en-1-one
CID 170967258
3-ethyl-1-methylcyclobutan-1-ol;6-methyl-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine
CID 162428863
N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrido[3,2-d]pyrimidin-4-amine
CID 167269385
N-[2-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]quinazolin-6-yl]oxyethyl]propanamide
CID 58139961
1,1,3-trimethyl-3-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]quinazolin-6-yl]urea
CID 58140170
1-[3-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 166544246
acetic acid;2-chloro-2-fluoro-1-[4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]ethanone
CID 174227078
5-(azetidin-3-yl)-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 170966927
(3R)-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-ol
CID 167318776
6-fluoro-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrido[3,4-d]pyrimidin-4-amine
CID 169133392

Frequently Asked Questions

What is the IUPAC name of 1-[2-ethyl-4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,3,4,5-tetrahydropyridin-1-ium-1-yl]-2,3-dimethylbut-2-en-1-one?
The IUPAC name of 1-[2-ethyl-4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,3,4,5-tetrahydropyridin-1-ium-1-yl]-2,3-dimethylbut-2-en-1-one (CID 170966919) is 1-[2-ethyl-4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,3,4,5-tetrahydropyridin-1-ium-1-yl]-2,3-dimethylbut-2-en-1-one.
What is the SMILES notation for 1-[2-ethyl-4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,3,4,5-tetrahydropyridin-1-ium-1-yl]-2,3-dimethylbut-2-en-1-one?
The canonical SMILES for 1-[2-ethyl-4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,3,4,5-tetrahydropyridin-1-ium-1-yl]-2,3-dimethylbut-2-en-1-one is CCC1CC(c2ccn3ncnc(Nc4ccc(Oc5ccc6c(c5)ncn6C)c(C)c4)c23)CC=[N+]1C(=O)C(C)=C(C)C.
What is the InChIKey of 1-[2-ethyl-4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,3,4,5-tetrahydropyridin-1-ium-1-yl]-2,3-dimethylbut-2-en-1-one?
The InChIKey is UISXPEFJBSODOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N7O2/c1-7-26-17-24(12-14-40(26)34(42)23(5)21(2)3)28-13-15-41-32(28)33(35-19-37-41)38-25-8-11-31(22(4)16-25)43-27-9-10-30-29(18-27)36-20-39(30)6/h8-11,13-16,18-20,24,26H,7,12,17H2,1-6H3,(H,35,37,38)/q+1.
What are the key properties of 1-[2-ethyl-4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,3,4,5-tetrahydropyridin-1-ium-1-yl]-2,3-dimethylbut-2-en-1-one?
1-[2-ethyl-4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,3,4,5-tetrahydropyridin-1-ium-1-yl]-2,3-dimethylbut-2-en-1-one has a molecular weight of 576.73 g/mol, XLogP of 7.08, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-ethyl-4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,3,4,5-tetrahydropyridin-1-ium-1-yl]-2,3-dimethylbut-2-en-1-one is sourced from PubChem (CID 170966919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).