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

C25H32FN7O — CID 90791322

IUPACN'-[2-[(4-fluorophenyl)-(3-piperazin-1-ylpropoxy)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methylbut-2-enimidamide
SMILESCC(C)=C/C(N)=N\c1nc(C(OCCCN2CCNCC2)c2ccc(F)cc2)nn2cccc12
InChIInChI=1S/C25H32FN7O/c1-18(2)17-22(27)29-24-21-5-3-13-33(21)31-25(30-24)23(19-6-8-20(26)9-7-19)34-16-4-12-32-14-10-28-11-15-32/h3,5-9,13,17,23,28H,4,10-12,14-16H2,1-2H3,(H2,27,29,30,31)
InChIKeyHORRCCWBTTZFBN-UHFFFAOYSA-N
MW465.58 g/mol
LogP3.22
Rot. Bonds9

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

N'-[2-[(4-fluorophenyl)-(3-piperazin-1-ylpropoxy)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methylbut-2-enimidamide (PubChem CID 90791322) has the molecular formula C25H32FN7O and a molecular weight of 465.58 g/mol. Its IUPAC name is N'-[2-[(4-fluorophenyl)-(3-piperazin-1-ylpropoxy)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methylbut-2-enimidamide.

Molecular Properties

Compound NameN'-[2-[(4-fluorophenyl)-(3-piperazin-1-ylpropoxy)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methylbut-2-enimidamide
PubChem CID90791322
Molecular FormulaC25H32FN7O
Molecular Weight465.58 g/mol
Exact Mass465.27
IUPAC NameN'-[2-[(4-fluorophenyl)-(3-piperazin-1-ylpropoxy)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methylbut-2-enimidamide
SMILESCC(C)=C/C(N)=N\c1nc(C(OCCCN2CCNCC2)c2ccc(F)cc2)nn2cccc12
InChIInChI=1S/C25H32FN7O/c1-18(2)17-22(27)29-24-21-5-3-13-33(21)31-25(30-24)23(19-6-8-20(26)9-7-19)34-16-4-12-32-14-10-28-11-15-32/h3,5-9,13,17,23,28H,4,10-12,14-16H2,1-2H3,(H2,27,29,30,31)
InChIKeyHORRCCWBTTZFBN-UHFFFAOYSA-N
XLogP3.22
TPSA93.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 127051045

Frequently Asked Questions

What is the IUPAC name of N'-[2-[(4-fluorophenyl)-(3-piperazin-1-ylpropoxy)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methylbut-2-enimidamide?
The IUPAC name of N'-[2-[(4-fluorophenyl)-(3-piperazin-1-ylpropoxy)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methylbut-2-enimidamide (CID 90791322) is N'-[2-[(4-fluorophenyl)-(3-piperazin-1-ylpropoxy)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methylbut-2-enimidamide.
What is the SMILES notation for N'-[2-[(4-fluorophenyl)-(3-piperazin-1-ylpropoxy)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methylbut-2-enimidamide?
The canonical SMILES for N'-[2-[(4-fluorophenyl)-(3-piperazin-1-ylpropoxy)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methylbut-2-enimidamide is CC(C)=C/C(N)=N\c1nc(C(OCCCN2CCNCC2)c2ccc(F)cc2)nn2cccc12.
What is the InChIKey of N'-[2-[(4-fluorophenyl)-(3-piperazin-1-ylpropoxy)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methylbut-2-enimidamide?
The InChIKey is HORRCCWBTTZFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN7O/c1-18(2)17-22(27)29-24-21-5-3-13-33(21)31-25(30-24)23(19-6-8-20(26)9-7-19)34-16-4-12-32-14-10-28-11-15-32/h3,5-9,13,17,23,28H,4,10-12,14-16H2,1-2H3,(H2,27,29,30,31).
What are the key properties of N'-[2-[(4-fluorophenyl)-(3-piperazin-1-ylpropoxy)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methylbut-2-enimidamide?
N'-[2-[(4-fluorophenyl)-(3-piperazin-1-ylpropoxy)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methylbut-2-enimidamide has a molecular weight of 465.58 g/mol, XLogP of 3.22, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(4-fluorophenyl)-(3-piperazin-1-ylpropoxy)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methylbut-2-enimidamide is sourced from PubChem (CID 90791322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).