8-chloro-N-[5-(5-cyclopropylpyrazin-2-yl)-2-fluorophenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

C23H17ClFN7 — CID 156556872

IUPAC8-chloro-N-[5-(5-cyclopropylpyrazin-2-yl)-2-fluorophenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN(c1cc(-c2cnc(C3CC3)cn2)ccc1F)c1nc2nncn2c2cc(Cl)ccc12
InChIInChI=1S/C23H17ClFN7/c1-31(22-16-6-5-15(24)9-20(16)32-12-28-30-23(32)29-22)21-8-14(4-7-17(21)25)19-11-26-18(10-27-19)13-2-3-13/h4-13H,2-3H2,1H3
InChIKeyFZEWCKCQOCGXBM-UHFFFAOYSA-N
MW445.89 g/mol
LogP5.17
Rot. Bonds4

About 8-chloro-N-[5-(5-cyclopropylpyrazin-2-yl)-2-fluorophenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

8-chloro-N-[5-(5-cyclopropylpyrazin-2-yl)-2-fluorophenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156556872) has the molecular formula C23H17ClFN7 and a molecular weight of 445.89 g/mol. Its IUPAC name is 8-chloro-N-[5-(5-cyclopropylpyrazin-2-yl)-2-fluorophenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

Compound Name8-chloro-N-[5-(5-cyclopropylpyrazin-2-yl)-2-fluorophenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
PubChem CID156556872
Molecular FormulaC23H17ClFN7
Molecular Weight445.89 g/mol
Exact Mass445.12
IUPAC Name8-chloro-N-[5-(5-cyclopropylpyrazin-2-yl)-2-fluorophenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN(c1cc(-c2cnc(C3CC3)cn2)ccc1F)c1nc2nncn2c2cc(Cl)ccc12
InChIInChI=1S/C23H17ClFN7/c1-31(22-16-6-5-15(24)9-20(16)32-12-28-30-23(32)29-22)21-8-14(4-7-17(21)25)19-11-26-18(10-27-19)13-2-3-13/h4-13H,2-3H2,1H3
InChIKeyFZEWCKCQOCGXBM-UHFFFAOYSA-N
XLogP5.17
TPSA72.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.89
LogP ≤ 55.17
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-N-[5-(5-cyclopropylpyrazin-2-yl)-2-fluorophenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The IUPAC name of 8-chloro-N-[5-(5-cyclopropylpyrazin-2-yl)-2-fluorophenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156556872) is 8-chloro-N-[5-(5-cyclopropylpyrazin-2-yl)-2-fluorophenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.
What is the SMILES notation for 8-chloro-N-[5-(5-cyclopropylpyrazin-2-yl)-2-fluorophenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The canonical SMILES for 8-chloro-N-[5-(5-cyclopropylpyrazin-2-yl)-2-fluorophenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is CN(c1cc(-c2cnc(C3CC3)cn2)ccc1F)c1nc2nncn2c2cc(Cl)ccc12.
What is the InChIKey of 8-chloro-N-[5-(5-cyclopropylpyrazin-2-yl)-2-fluorophenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The InChIKey is FZEWCKCQOCGXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClFN7/c1-31(22-16-6-5-15(24)9-20(16)32-12-28-30-23(32)29-22)21-8-14(4-7-17(21)25)19-11-26-18(10-27-19)13-2-3-13/h4-13H,2-3H2,1H3.
What are the key properties of 8-chloro-N-[5-(5-cyclopropylpyrazin-2-yl)-2-fluorophenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
8-chloro-N-[5-(5-cyclopropylpyrazin-2-yl)-2-fluorophenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 445.89 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-[5-(5-cyclopropylpyrazin-2-yl)-2-fluorophenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156556872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).