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

C26H34FN7O — CID 70927380

IUPACN-[2-[(4-fluorophenyl)-[2-(4-methylpiperazin-1-yl)ethoxy]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N',3-dimethylbut-2-enimidamide
SMILESC/N=C(\C=C(C)C)Nc1nc(C(OCCN2CCN(C)CC2)c2ccc(F)cc2)nn2cccc12
InChIInChI=1S/C26H34FN7O/c1-19(2)18-23(28-3)29-25-22-6-5-11-34(22)31-26(30-25)24(20-7-9-21(27)10-8-20)35-17-16-33-14-12-32(4)13-15-33/h5-11,18,24H,12-17H2,1-4H3,(H,28,29,30,31)
InChIKeyXCJOIDCQEHEZNC-UHFFFAOYSA-N
MW479.60 g/mol
LogP3.63
Rot. Bonds8

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

N-[2-[(4-fluorophenyl)-[2-(4-methylpiperazin-1-yl)ethoxy]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N',3-dimethylbut-2-enimidamide (PubChem CID 70927380) has the molecular formula C26H34FN7O and a molecular weight of 479.60 g/mol. Its IUPAC name is N-[2-[(4-fluorophenyl)-[2-(4-methylpiperazin-1-yl)ethoxy]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N',3-dimethylbut-2-enimidamide.

Molecular Properties

Compound NameN-[2-[(4-fluorophenyl)-[2-(4-methylpiperazin-1-yl)ethoxy]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N',3-dimethylbut-2-enimidamide
PubChem CID70927380
Molecular FormulaC26H34FN7O
Molecular Weight479.60 g/mol
Exact Mass479.28
IUPAC NameN-[2-[(4-fluorophenyl)-[2-(4-methylpiperazin-1-yl)ethoxy]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N',3-dimethylbut-2-enimidamide
SMILESC/N=C(\C=C(C)C)Nc1nc(C(OCCN2CCN(C)CC2)c2ccc(F)cc2)nn2cccc12
InChIInChI=1S/C26H34FN7O/c1-19(2)18-23(28-3)29-25-22-6-5-11-34(22)31-26(30-25)24(20-7-9-21(27)10-8-20)35-17-16-33-14-12-32(4)13-15-33/h5-11,18,24H,12-17H2,1-4H3,(H,28,29,30,31)
InChIKeyXCJOIDCQEHEZNC-UHFFFAOYSA-N
XLogP3.63
TPSA70.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(4-fluorophenyl)-[2-(4-methylpiperazin-1-yl)ethoxy]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N',3-dimethylbut-2-enimidamide?
The IUPAC name of N-[2-[(4-fluorophenyl)-[2-(4-methylpiperazin-1-yl)ethoxy]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N',3-dimethylbut-2-enimidamide (CID 70927380) is N-[2-[(4-fluorophenyl)-[2-(4-methylpiperazin-1-yl)ethoxy]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N',3-dimethylbut-2-enimidamide.
What is the SMILES notation for N-[2-[(4-fluorophenyl)-[2-(4-methylpiperazin-1-yl)ethoxy]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N',3-dimethylbut-2-enimidamide?
The canonical SMILES for N-[2-[(4-fluorophenyl)-[2-(4-methylpiperazin-1-yl)ethoxy]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N',3-dimethylbut-2-enimidamide is C/N=C(\C=C(C)C)Nc1nc(C(OCCN2CCN(C)CC2)c2ccc(F)cc2)nn2cccc12.
What is the InChIKey of N-[2-[(4-fluorophenyl)-[2-(4-methylpiperazin-1-yl)ethoxy]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N',3-dimethylbut-2-enimidamide?
The InChIKey is XCJOIDCQEHEZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN7O/c1-19(2)18-23(28-3)29-25-22-6-5-11-34(22)31-26(30-25)24(20-7-9-21(27)10-8-20)35-17-16-33-14-12-32(4)13-15-33/h5-11,18,24H,12-17H2,1-4H3,(H,28,29,30,31).
What are the key properties of N-[2-[(4-fluorophenyl)-[2-(4-methylpiperazin-1-yl)ethoxy]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N',3-dimethylbut-2-enimidamide?
N-[2-[(4-fluorophenyl)-[2-(4-methylpiperazin-1-yl)ethoxy]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N',3-dimethylbut-2-enimidamide has a molecular weight of 479.60 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-fluorophenyl)-[2-(4-methylpiperazin-1-yl)ethoxy]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N',3-dimethylbut-2-enimidamide is sourced from PubChem (CID 70927380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).