N'-[2-[2-(dimethylamino)ethoxy-(4-fluorophenyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methylbut-2-enimidamide

C22H27FN6O — CID 89107434

IUPACN'-[2-[2-(dimethylamino)ethoxy-(4-fluorophenyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methylbut-2-enimidamide
SMILESCC(C)=C/C(N)=N\c1nc(C(OCCN(C)C)c2ccc(F)cc2)nn2cccc12
InChIInChI=1S/C22H27FN6O/c1-15(2)14-19(24)25-21-18-6-5-11-29(18)27-22(26-21)20(30-13-12-28(3)4)16-7-9-17(23)10-8-16/h5-11,14,20H,12-13H2,1-4H3,(H2,24,25,26,27)
InChIKeyUCPRNTGBSYZYKW-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.49
Rot. Bonds8

About N'-[2-[2-(dimethylamino)ethoxy-(4-fluorophenyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methylbut-2-enimidamide

N'-[2-[2-(dimethylamino)ethoxy-(4-fluorophenyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methylbut-2-enimidamide (PubChem CID 89107434) has the molecular formula C22H27FN6O and a molecular weight of 410.50 g/mol. Its IUPAC name is N'-[2-[2-(dimethylamino)ethoxy-(4-fluorophenyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methylbut-2-enimidamide.

Molecular Properties

Compound NameN'-[2-[2-(dimethylamino)ethoxy-(4-fluorophenyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methylbut-2-enimidamide
PubChem CID89107434
Molecular FormulaC22H27FN6O
Molecular Weight410.50 g/mol
Exact Mass410.22
IUPAC NameN'-[2-[2-(dimethylamino)ethoxy-(4-fluorophenyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methylbut-2-enimidamide
SMILESCC(C)=C/C(N)=N\c1nc(C(OCCN(C)C)c2ccc(F)cc2)nn2cccc12
InChIInChI=1S/C22H27FN6O/c1-15(2)14-19(24)25-21-18-6-5-11-29(18)27-22(26-21)20(30-13-12-28(3)4)16-7-9-17(23)10-8-16/h5-11,14,20H,12-13H2,1-4H3,(H2,24,25,26,27)
InChIKeyUCPRNTGBSYZYKW-UHFFFAOYSA-N
XLogP3.49
TPSA81.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[2-[2-(dimethylamino)ethoxy-(4-fluorophenyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methylbut-2-enimidamide?
The IUPAC name of N'-[2-[2-(dimethylamino)ethoxy-(4-fluorophenyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methylbut-2-enimidamide (CID 89107434) is N'-[2-[2-(dimethylamino)ethoxy-(4-fluorophenyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methylbut-2-enimidamide.
What is the SMILES notation for N'-[2-[2-(dimethylamino)ethoxy-(4-fluorophenyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methylbut-2-enimidamide?
The canonical SMILES for N'-[2-[2-(dimethylamino)ethoxy-(4-fluorophenyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methylbut-2-enimidamide is CC(C)=C/C(N)=N\c1nc(C(OCCN(C)C)c2ccc(F)cc2)nn2cccc12.
What is the InChIKey of N'-[2-[2-(dimethylamino)ethoxy-(4-fluorophenyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methylbut-2-enimidamide?
The InChIKey is UCPRNTGBSYZYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN6O/c1-15(2)14-19(24)25-21-18-6-5-11-29(18)27-22(26-21)20(30-13-12-28(3)4)16-7-9-17(23)10-8-16/h5-11,14,20H,12-13H2,1-4H3,(H2,24,25,26,27).
What are the key properties of N'-[2-[2-(dimethylamino)ethoxy-(4-fluorophenyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methylbut-2-enimidamide?
N'-[2-[2-(dimethylamino)ethoxy-(4-fluorophenyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methylbut-2-enimidamide has a molecular weight of 410.50 g/mol, XLogP of 3.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[2-(dimethylamino)ethoxy-(4-fluorophenyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methylbut-2-enimidamide is sourced from PubChem (CID 89107434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).