8-chloro-N-[3-(6-fluoro-3-pyridinyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

C21H14ClFN6 — CID 156536482

IUPAC8-chloro-N-[3-(6-fluoro-3-pyridinyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN(c1cccc(-c2ccc(F)nc2)c1)c1nc2nncn2c2cc(Cl)ccc12
InChIInChI=1S/C21H14ClFN6/c1-28(16-4-2-3-13(9-16)14-5-8-19(23)24-11-14)20-17-7-6-15(22)10-18(17)29-12-25-27-21(29)26-20/h2-12H,1H3
InChIKeyORPUWJFXFAQRSY-UHFFFAOYSA-N
MW404.84 g/mol
LogP4.90
Rot. Bonds3

About 8-chloro-N-[3-(6-fluoro-3-pyridinyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

8-chloro-N-[3-(6-fluoro-3-pyridinyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156536482) has the molecular formula C21H14ClFN6 and a molecular weight of 404.84 g/mol. Its IUPAC name is 8-chloro-N-[3-(6-fluoro-3-pyridinyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

Compound Name8-chloro-N-[3-(6-fluoro-3-pyridinyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
PubChem CID156536482
Molecular FormulaC21H14ClFN6
Molecular Weight404.84 g/mol
Exact Mass404.10
IUPAC Name8-chloro-N-[3-(6-fluoro-3-pyridinyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN(c1cccc(-c2ccc(F)nc2)c1)c1nc2nncn2c2cc(Cl)ccc12
InChIInChI=1S/C21H14ClFN6/c1-28(16-4-2-3-13(9-16)14-5-8-19(23)24-11-14)20-17-7-6-15(22)10-18(17)29-12-25-27-21(29)26-20/h2-12H,1H3
InChIKeyORPUWJFXFAQRSY-UHFFFAOYSA-N
XLogP4.90
TPSA59.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.84
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-[3-(6-fluoro-3-pyridinyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The IUPAC name of 8-chloro-N-[3-(6-fluoro-3-pyridinyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156536482) is 8-chloro-N-[3-(6-fluoro-3-pyridinyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.
What is the SMILES notation for 8-chloro-N-[3-(6-fluoro-3-pyridinyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The canonical SMILES for 8-chloro-N-[3-(6-fluoro-3-pyridinyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is CN(c1cccc(-c2ccc(F)nc2)c1)c1nc2nncn2c2cc(Cl)ccc12.
What is the InChIKey of 8-chloro-N-[3-(6-fluoro-3-pyridinyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The InChIKey is ORPUWJFXFAQRSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClFN6/c1-28(16-4-2-3-13(9-16)14-5-8-19(23)24-11-14)20-17-7-6-15(22)10-18(17)29-12-25-27-21(29)26-20/h2-12H,1H3.
What are the key properties of 8-chloro-N-[3-(6-fluoro-3-pyridinyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
8-chloro-N-[3-(6-fluoro-3-pyridinyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 404.84 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-[3-(6-fluoro-3-pyridinyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156536482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).