6-bromo-2-chloro-5-fluoro-N-(pyrimidin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

C11H7BrClFN6 — CID 178114465

IUPAC6-bromo-2-chloro-5-fluoro-N-(pyrimidin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESFc1c(Br)cn2nc(Cl)nc(NCc3ccncn3)c12
InChIInChI=1S/C11H7BrClFN6/c12-7-4-20-9(8(7)14)10(18-11(13)19-20)16-3-6-1-2-15-5-17-6/h1-2,4-5H,3H2,(H,16,18,19)
InChIKeyCGSHZWWGKRMSRU-UHFFFAOYSA-N
MW357.57 g/mol
LogP2.69
Rot. Bonds3

About 6-bromo-2-chloro-5-fluoro-N-(pyrimidin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

6-bromo-2-chloro-5-fluoro-N-(pyrimidin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 178114465) has the molecular formula C11H7BrClFN6 and a molecular weight of 357.57 g/mol. Its IUPAC name is 6-bromo-2-chloro-5-fluoro-N-(pyrimidin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name6-bromo-2-chloro-5-fluoro-N-(pyrimidin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID178114465
Molecular FormulaC11H7BrClFN6
Molecular Weight357.57 g/mol
Exact Mass355.96
IUPAC Name6-bromo-2-chloro-5-fluoro-N-(pyrimidin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESFc1c(Br)cn2nc(Cl)nc(NCc3ccncn3)c12
InChIInChI=1S/C11H7BrClFN6/c12-7-4-20-9(8(7)14)10(18-11(13)19-20)16-3-6-1-2-15-5-17-6/h1-2,4-5H,3H2,(H,16,18,19)
InChIKeyCGSHZWWGKRMSRU-UHFFFAOYSA-N
XLogP2.69
TPSA68.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.57
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-chloro-5-fluoro-N-(pyrimidin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 6-bromo-2-chloro-5-fluoro-N-(pyrimidin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 178114465) is 6-bromo-2-chloro-5-fluoro-N-(pyrimidin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 6-bromo-2-chloro-5-fluoro-N-(pyrimidin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 6-bromo-2-chloro-5-fluoro-N-(pyrimidin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is Fc1c(Br)cn2nc(Cl)nc(NCc3ccncn3)c12.
What is the InChIKey of 6-bromo-2-chloro-5-fluoro-N-(pyrimidin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is CGSHZWWGKRMSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrClFN6/c12-7-4-20-9(8(7)14)10(18-11(13)19-20)16-3-6-1-2-15-5-17-6/h1-2,4-5H,3H2,(H,16,18,19).
What are the key properties of 6-bromo-2-chloro-5-fluoro-N-(pyrimidin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
6-bromo-2-chloro-5-fluoro-N-(pyrimidin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 357.57 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-chloro-5-fluoro-N-(pyrimidin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 178114465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).