6-bromo-N-[2-(6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]quinolin-4-amine

C21H15BrN6 — CID 126676846

IUPAC6-bromo-N-[2-(6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]quinolin-4-amine
SMILESCc1cccc(-c2nc(Nc3ccnc4ccc(Br)cc34)c3cccn3n2)n1
InChIInChI=1S/C21H15BrN6/c1-13-4-2-5-18(24-13)20-26-21(19-6-3-11-28(19)27-20)25-17-9-10-23-16-8-7-14(22)12-15(16)17/h2-12H,1H3,(H,23,25,26,27)
InChIKeyYAZFJCZLFAHPTA-UHFFFAOYSA-N
MW431.30 g/mol
LogP5.15
Rot. Bonds3

About 6-bromo-N-[2-(6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]quinolin-4-amine

6-bromo-N-[2-(6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]quinolin-4-amine (PubChem CID 126676846) has the molecular formula C21H15BrN6 and a molecular weight of 431.30 g/mol. Its IUPAC name is 6-bromo-N-[2-(6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]quinolin-4-amine.

Molecular Properties

Compound Name6-bromo-N-[2-(6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]quinolin-4-amine
PubChem CID126676846
Molecular FormulaC21H15BrN6
Molecular Weight431.30 g/mol
Exact Mass430.05
IUPAC Name6-bromo-N-[2-(6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]quinolin-4-amine
SMILESCc1cccc(-c2nc(Nc3ccnc4ccc(Br)cc34)c3cccn3n2)n1
InChIInChI=1S/C21H15BrN6/c1-13-4-2-5-18(24-13)20-26-21(19-6-3-11-28(19)27-20)25-17-9-10-23-16-8-7-14(22)12-15(16)17/h2-12H,1H3,(H,23,25,26,27)
InChIKeyYAZFJCZLFAHPTA-UHFFFAOYSA-N
XLogP5.15
TPSA68.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.30
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[2-(6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]quinolin-4-amine?
The IUPAC name of 6-bromo-N-[2-(6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]quinolin-4-amine (CID 126676846) is 6-bromo-N-[2-(6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]quinolin-4-amine.
What is the SMILES notation for 6-bromo-N-[2-(6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]quinolin-4-amine?
The canonical SMILES for 6-bromo-N-[2-(6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]quinolin-4-amine is Cc1cccc(-c2nc(Nc3ccnc4ccc(Br)cc34)c3cccn3n2)n1.
What is the InChIKey of 6-bromo-N-[2-(6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]quinolin-4-amine?
The InChIKey is YAZFJCZLFAHPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrN6/c1-13-4-2-5-18(24-13)20-26-21(19-6-3-11-28(19)27-20)25-17-9-10-23-16-8-7-14(22)12-15(16)17/h2-12H,1H3,(H,23,25,26,27).
What are the key properties of 6-bromo-N-[2-(6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]quinolin-4-amine?
6-bromo-N-[2-(6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]quinolin-4-amine has a molecular weight of 431.30 g/mol, XLogP of 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[2-(6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]quinolin-4-amine is sourced from PubChem (CID 126676846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).