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

C23H18ClFN6O — CID 156537138

IUPAC8-chloro-N-[3-(6-ethoxy-3-pyridinyl)phenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCCOc1ccc(-c2cccc(N(C)c3nc4nncn4c4cc(Cl)c(F)cc34)c2)cn1
InChIInChI=1S/C23H18ClFN6O/c1-3-32-21-8-7-15(12-26-21)14-5-4-6-16(9-14)30(2)22-17-10-19(25)18(24)11-20(17)31-13-27-29-23(31)28-22/h4-13H,3H2,1-2H3
InChIKeyJZMTYBSLCJUFGB-UHFFFAOYSA-N
MW448.89 g/mol
LogP5.30
Rot. Bonds5

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

8-chloro-N-[3-(6-ethoxy-3-pyridinyl)phenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156537138) has the molecular formula C23H18ClFN6O and a molecular weight of 448.89 g/mol. Its IUPAC name is 8-chloro-N-[3-(6-ethoxy-3-pyridinyl)phenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

Compound Name8-chloro-N-[3-(6-ethoxy-3-pyridinyl)phenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
PubChem CID156537138
Molecular FormulaC23H18ClFN6O
Molecular Weight448.89 g/mol
Exact Mass448.12
IUPAC Name8-chloro-N-[3-(6-ethoxy-3-pyridinyl)phenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCCOc1ccc(-c2cccc(N(C)c3nc4nncn4c4cc(Cl)c(F)cc34)c2)cn1
InChIInChI=1S/C23H18ClFN6O/c1-3-32-21-8-7-15(12-26-21)14-5-4-6-16(9-14)30(2)22-17-10-19(25)18(24)11-20(17)31-13-27-29-23(31)28-22/h4-13H,3H2,1-2H3
InChIKeyJZMTYBSLCJUFGB-UHFFFAOYSA-N
XLogP5.30
TPSA68.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.89
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 50997749
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CID 44223300
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CID 90656266
CID 90656266
CID 90656267
CID 90656267
CID 168295496
CID 168295496
CID 9870702
CID 9870702
CID 156536481
CID 156536481
CID 156536800
CID 156536800
CID 156536853
CID 156536853
CID 156537221
CID 156537221
CID 156537271
CID 156537271
CID 156556881
CID 156556881

Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-[3-(6-ethoxy-3-pyridinyl)phenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The IUPAC name of 8-chloro-N-[3-(6-ethoxy-3-pyridinyl)phenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156537138) is 8-chloro-N-[3-(6-ethoxy-3-pyridinyl)phenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.
What is the SMILES notation for 8-chloro-N-[3-(6-ethoxy-3-pyridinyl)phenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The canonical SMILES for 8-chloro-N-[3-(6-ethoxy-3-pyridinyl)phenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is CCOc1ccc(-c2cccc(N(C)c3nc4nncn4c4cc(Cl)c(F)cc34)c2)cn1.
What is the InChIKey of 8-chloro-N-[3-(6-ethoxy-3-pyridinyl)phenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The InChIKey is JZMTYBSLCJUFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN6O/c1-3-32-21-8-7-15(12-26-21)14-5-4-6-16(9-14)30(2)22-17-10-19(25)18(24)11-20(17)31-13-27-29-23(31)28-22/h4-13H,3H2,1-2H3.
What are the key properties of 8-chloro-N-[3-(6-ethoxy-3-pyridinyl)phenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
8-chloro-N-[3-(6-ethoxy-3-pyridinyl)phenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 448.89 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-[3-(6-ethoxy-3-pyridinyl)phenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156537138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).