2-[2-(tert-butylamino)ethoxy-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

C23H28FN7O — CID 45107662

IUPAC2-[2-(tert-butylamino)ethoxy-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCc1cc(Nc2nc(C(OCCNC(C)(C)C)c3ccc(F)cc3)nn3cccc23)n[nH]1
InChIInChI=1S/C23H28FN7O/c1-15-14-19(29-28-15)26-21-18-6-5-12-31(18)30-22(27-21)20(16-7-9-17(24)10-8-16)32-13-11-25-23(2,3)4/h5-10,12,14,20,25H,11,13H2,1-4H3,(H2,26,27,28,29,30)
InChIKeyXRMAQSAPEZSYIZ-UHFFFAOYSA-N
MW437.52 g/mol
LogP4.14
Rot. Bonds8

About 2-[2-(tert-butylamino)ethoxy-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

2-[2-(tert-butylamino)ethoxy-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 45107662) has the molecular formula C23H28FN7O and a molecular weight of 437.52 g/mol. Its IUPAC name is 2-[2-(tert-butylamino)ethoxy-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name2-[2-(tert-butylamino)ethoxy-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID45107662
Molecular FormulaC23H28FN7O
Molecular Weight437.52 g/mol
Exact Mass437.23
IUPAC Name2-[2-(tert-butylamino)ethoxy-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCc1cc(Nc2nc(C(OCCNC(C)(C)C)c3ccc(F)cc3)nn3cccc23)n[nH]1
InChIInChI=1S/C23H28FN7O/c1-15-14-19(29-28-15)26-21-18-6-5-12-31(18)30-22(27-21)20(16-7-9-17(24)10-8-16)32-13-11-25-23(2,3)4/h5-10,12,14,20,25H,11,13H2,1-4H3,(H2,26,27,28,29,30)
InChIKeyXRMAQSAPEZSYIZ-UHFFFAOYSA-N
XLogP4.14
TPSA92.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(tert-butylamino)ethoxy-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 2-[2-(tert-butylamino)ethoxy-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 45107662) is 2-[2-(tert-butylamino)ethoxy-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 2-[2-(tert-butylamino)ethoxy-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 2-[2-(tert-butylamino)ethoxy-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is Cc1cc(Nc2nc(C(OCCNC(C)(C)C)c3ccc(F)cc3)nn3cccc23)n[nH]1.
What is the InChIKey of 2-[2-(tert-butylamino)ethoxy-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is XRMAQSAPEZSYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN7O/c1-15-14-19(29-28-15)26-21-18-6-5-12-31(18)30-22(27-21)20(16-7-9-17(24)10-8-16)32-13-11-25-23(2,3)4/h5-10,12,14,20,25H,11,13H2,1-4H3,(H2,26,27,28,29,30).
What are the key properties of 2-[2-(tert-butylamino)ethoxy-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
2-[2-(tert-butylamino)ethoxy-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 437.52 g/mol, XLogP of 4.14, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(tert-butylamino)ethoxy-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 45107662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).