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

C21H15ClFN7 — CID 156536223

IUPACN-[3-(6-amino-3-pyridinyl)phenyl]-8-chloro-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN(c1cccc(-c2ccc(N)nc2)c1)c1nc2nncn2c2cc(Cl)c(F)cc12
InChIInChI=1S/C21H15ClFN7/c1-29(14-4-2-3-12(7-14)13-5-6-19(24)25-10-13)20-15-8-17(23)16(22)9-18(15)30-11-26-28-21(30)27-20/h2-11H,1H3,(H2,24,25)
InChIKeyJANDMMKAYBVJKO-UHFFFAOYSA-N
MW419.85 g/mol
LogP4.48
Rot. Bonds3

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

N-[3-(6-amino-3-pyridinyl)phenyl]-8-chloro-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156536223) has the molecular formula C21H15ClFN7 and a molecular weight of 419.85 g/mol. Its IUPAC name is N-[3-(6-amino-3-pyridinyl)phenyl]-8-chloro-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

Compound NameN-[3-(6-amino-3-pyridinyl)phenyl]-8-chloro-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
PubChem CID156536223
Molecular FormulaC21H15ClFN7
Molecular Weight419.85 g/mol
Exact Mass419.11
IUPAC NameN-[3-(6-amino-3-pyridinyl)phenyl]-8-chloro-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN(c1cccc(-c2ccc(N)nc2)c1)c1nc2nncn2c2cc(Cl)c(F)cc12
InChIInChI=1S/C21H15ClFN7/c1-29(14-4-2-3-12(7-14)13-5-6-19(24)25-10-13)20-15-8-17(23)16(22)9-18(15)30-11-26-28-21(30)27-20/h2-11H,1H3,(H2,24,25)
InChIKeyJANDMMKAYBVJKO-UHFFFAOYSA-N
XLogP4.48
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.85
LogP ≤ 54.48
H-Bond Donors ≤ 51
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 N-[3-(6-amino-3-pyridinyl)phenyl]-8-chloro-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The IUPAC name of N-[3-(6-amino-3-pyridinyl)phenyl]-8-chloro-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156536223) is N-[3-(6-amino-3-pyridinyl)phenyl]-8-chloro-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.
What is the SMILES notation for N-[3-(6-amino-3-pyridinyl)phenyl]-8-chloro-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The canonical SMILES for N-[3-(6-amino-3-pyridinyl)phenyl]-8-chloro-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is CN(c1cccc(-c2ccc(N)nc2)c1)c1nc2nncn2c2cc(Cl)c(F)cc12.
What is the InChIKey of N-[3-(6-amino-3-pyridinyl)phenyl]-8-chloro-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The InChIKey is JANDMMKAYBVJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFN7/c1-29(14-4-2-3-12(7-14)13-5-6-19(24)25-10-13)20-15-8-17(23)16(22)9-18(15)30-11-26-28-21(30)27-20/h2-11H,1H3,(H2,24,25).
What are the key properties of N-[3-(6-amino-3-pyridinyl)phenyl]-8-chloro-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
N-[3-(6-amino-3-pyridinyl)phenyl]-8-chloro-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 419.85 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-amino-3-pyridinyl)phenyl]-8-chloro-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156536223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).