(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

C36H42N8O4 — CID 170966884

IUPAC(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
SMILESCO[C@@H]1CN(C/C=C/C(=O)N2CCC(c3ccn4ncnc(Nc5ccc(Oc6ccc7c(c6)ncn7C)c(C)c5)c34)CC2)C[C@H]1OC
InChIInChI=1S/C36H42N8O4/c1-24-18-26(7-10-31(24)48-27-8-9-30-29(19-27)38-23-41(30)2)40-36-35-28(13-17-44(35)39-22-37-36)25-11-15-43(16-12-25)34(45)6-5-14-42-20-32(46-3)33(21-42)47-4/h5-10,13,17-19,22-23,25,32-33H,11-12,14-16,20-21H2,1-4H3,(H,37,39,40)/b6-5+/t32-,33-/m1/s1
InChIKeyQIURQRAVTUZXBE-IKYCOTOHSA-N
MW650.78 g/mol
LogP5.07
Rot. Bonds10

About (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

(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 (PubChem CID 170966884) has the molecular formula C36H42N8O4 and a molecular weight of 650.78 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170966884
Molecular FormulaC36H42N8O4
Molecular Weight650.78 g/mol
Exact Mass650.33
IUPAC Name(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
SMILESCO[C@@H]1CN(C/C=C/C(=O)N2CCC(c3ccn4ncnc(Nc5ccc(Oc6ccc7c(c6)ncn7C)c(C)c5)c34)CC2)C[C@H]1OC
InChIInChI=1S/C36H42N8O4/c1-24-18-26(7-10-31(24)48-27-8-9-30-29(19-27)38-23-41(30)2)40-36-35-28(13-17-44(35)39-22-37-36)25-11-15-43(16-12-25)34(45)6-5-14-42-20-32(46-3)33(21-42)47-4/h5-10,13,17-19,22-23,25,32-33H,11-12,14-16,20-21H2,1-4H3,(H,37,39,40)/b6-5+/t32-,33-/m1/s1
InChIKeyQIURQRAVTUZXBE-IKYCOTOHSA-N
XLogP5.07
TPSA111.28 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500650.78
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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-(dimethylamino)-1-[3-[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]pyrrolidin-1-yl]but-2-en-1-one
CID 170966854
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
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
(E)-4-(dimethylamino)-1-[3-[4-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]azetidin-1-yl]but-2-en-1-one
CID 170966837
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
(3R)-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-ol
CID 167318776
(3R,4S)-4-methoxy-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-ol
CID 167318830
3,3-difluoro-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]piperidine-1-carboxylic acid
CID 174213428
1-[(3S)-3-methyl-4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]quinazolin-6-yl]piperazin-1-yl]prop-2-en-1-one
CID 169133518
(E)-4-(dimethylamino)-1-[4-methoxy-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]but-2-en-1-one;propane
CID 170967237

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@@H]1CN(C/C=C/C(=O)N2CCC(c3ccn4ncnc(Nc5ccc(Oc6ccc7c(c6)ncn7C)c(C)c5)c34)CC2)C[C@H]1OC.
What is the InChIKey of (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?
The InChIKey is QIURQRAVTUZXBE-IKYCOTOHSA-N. The full InChI is InChI=1S/C36H42N8O4/c1-24-18-26(7-10-31(24)48-27-8-9-30-29(19-27)38-23-41(30)2)40-36-35-28(13-17-44(35)39-22-37-36)25-11-15-43(16-12-25)34(45)6-5-14-42-20-32(46-3)33(21-42)47-4/h5-10,13,17-19,22-23,25,32-33H,11-12,14-16,20-21H2,1-4H3,(H,37,39,40)/b6-5+/t32-,33-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 650.78 g/mol, XLogP of 5.07, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170966884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).