8-chloro-7-fluoro-N-[3-(5-fluoro-6-methoxy-3-pyridinyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

C22H15ClF2N6O — CID 156556881

IUPAC8-chloro-7-fluoro-N-[3-(5-fluoro-6-methoxy-3-pyridinyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCOc1ncc(-c2cccc(N(C)c3nc4nncn4c4cc(Cl)c(F)cc34)c2)cc1F
InChIInChI=1S/C22H15ClF2N6O/c1-30(14-5-3-4-12(6-14)13-7-18(25)21(32-2)26-10-13)20-15-8-17(24)16(23)9-19(15)31-11-27-29-22(31)28-20/h3-11H,1-2H3
InChIKeyWLMUFXPEERAHFS-UHFFFAOYSA-N
MW452.85 g/mol
LogP5.05
Rot. Bonds4

About 8-chloro-7-fluoro-N-[3-(5-fluoro-6-methoxy-3-pyridinyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

8-chloro-7-fluoro-N-[3-(5-fluoro-6-methoxy-3-pyridinyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156556881) has the molecular formula C22H15ClF2N6O and a molecular weight of 452.85 g/mol. Its IUPAC name is 8-chloro-7-fluoro-N-[3-(5-fluoro-6-methoxy-3-pyridinyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

Compound Name8-chloro-7-fluoro-N-[3-(5-fluoro-6-methoxy-3-pyridinyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
PubChem CID156556881
Molecular FormulaC22H15ClF2N6O
Molecular Weight452.85 g/mol
Exact Mass452.10
IUPAC Name8-chloro-7-fluoro-N-[3-(5-fluoro-6-methoxy-3-pyridinyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCOc1ncc(-c2cccc(N(C)c3nc4nncn4c4cc(Cl)c(F)cc34)c2)cc1F
InChIInChI=1S/C22H15ClF2N6O/c1-30(14-5-3-4-12(6-14)13-7-18(25)21(32-2)26-10-13)20-15-8-17(24)16(23)9-19(15)31-11-27-29-22(31)28-20/h3-11H,1-2H3
InChIKeyWLMUFXPEERAHFS-UHFFFAOYSA-N
XLogP5.05
TPSA68.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.85
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-7-fluoro-N-[3-(5-fluoro-6-methoxy-3-pyridinyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The IUPAC name of 8-chloro-7-fluoro-N-[3-(5-fluoro-6-methoxy-3-pyridinyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156556881) is 8-chloro-7-fluoro-N-[3-(5-fluoro-6-methoxy-3-pyridinyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.
What is the SMILES notation for 8-chloro-7-fluoro-N-[3-(5-fluoro-6-methoxy-3-pyridinyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The canonical SMILES for 8-chloro-7-fluoro-N-[3-(5-fluoro-6-methoxy-3-pyridinyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is COc1ncc(-c2cccc(N(C)c3nc4nncn4c4cc(Cl)c(F)cc34)c2)cc1F.
What is the InChIKey of 8-chloro-7-fluoro-N-[3-(5-fluoro-6-methoxy-3-pyridinyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The InChIKey is WLMUFXPEERAHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF2N6O/c1-30(14-5-3-4-12(6-14)13-7-18(25)21(32-2)26-10-13)20-15-8-17(24)16(23)9-19(15)31-11-27-29-22(31)28-20/h3-11H,1-2H3.
What are the key properties of 8-chloro-7-fluoro-N-[3-(5-fluoro-6-methoxy-3-pyridinyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
8-chloro-7-fluoro-N-[3-(5-fluoro-6-methoxy-3-pyridinyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 452.85 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-7-fluoro-N-[3-(5-fluoro-6-methoxy-3-pyridinyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156556881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).