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

C22H17ClN6O — CID 156556918

IUPAC8-chloro-N-[3-(6-methoxy-3-pyridinyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCOc1ccc(-c2cccc(N(C)c3nc4nncn4c4cc(Cl)ccc34)c2)cn1
InChIInChI=1S/C22H17ClN6O/c1-28(17-5-3-4-14(10-17)15-6-9-20(30-2)24-12-15)21-18-8-7-16(23)11-19(18)29-13-25-27-22(29)26-21/h3-13H,1-2H3
InChIKeyDCBPVKWXCYJXDZ-UHFFFAOYSA-N
MW416.87 g/mol
LogP4.77
Rot. Bonds4

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

8-chloro-N-[3-(6-methoxy-3-pyridinyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156556918) has the molecular formula C22H17ClN6O and a molecular weight of 416.87 g/mol. Its IUPAC name is 8-chloro-N-[3-(6-methoxy-3-pyridinyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

Compound Name8-chloro-N-[3-(6-methoxy-3-pyridinyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
PubChem CID156556918
Molecular FormulaC22H17ClN6O
Molecular Weight416.87 g/mol
Exact Mass416.12
IUPAC Name8-chloro-N-[3-(6-methoxy-3-pyridinyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCOc1ccc(-c2cccc(N(C)c3nc4nncn4c4cc(Cl)ccc34)c2)cn1
InChIInChI=1S/C22H17ClN6O/c1-28(17-5-3-4-14(10-17)15-6-9-20(30-2)24-12-15)21-18-8-7-16(23)11-19(18)29-13-25-27-22(29)26-21/h3-13H,1-2H3
InChIKeyDCBPVKWXCYJXDZ-UHFFFAOYSA-N
XLogP4.77
TPSA68.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.87
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

ML347
CID 44577753
4-[6-(4-Methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 44223357
7-Chloro-4-(6-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl)quinoline
CID 44223300
2-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-4-N-(4-methoxyphenyl)pyrimidine-2,4-diamine
CID 117826054
2-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-4-N-(4-methoxyphenyl)pyrimidine-2,4-diamine
CID 117827310
2-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-4-N-(4-methoxyphenyl)pyrimidine-2,4-diamine
CID 117827358
1-(5-chloro-2-methylphenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1H-pyrazolo[3,4-d]pyrimidine
CID 16033894
3-[2-[[3-(4-Chlorophenyl)-2-pyridinyl]oxy]ethyl]-9-methylpyrido[2,3-b]indole
CID 90656267
7-chloro-N-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-methoxybenzo[b][1,5]naphthyridin-10-amine
CID 137637217
10-Chloro-3-(4-methoxyphenyl)pyrimido[1,2-b]indazole
CID 162662979
4-[4-[4,6-Bis(4-methoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]-7-chloroquinoline
CID 164628255
7-Chloro-2-((E)-2-{3-[4-(2-methyl-imidazo[4,5-c]pyridin-1-yl)-phenoxymethyl]-phenyl}-vinyl)-quinoline
CID 9870702

Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-[3-(6-methoxy-3-pyridinyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The IUPAC name of 8-chloro-N-[3-(6-methoxy-3-pyridinyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156556918) is 8-chloro-N-[3-(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-N-[3-(6-methoxy-3-pyridinyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The canonical SMILES for 8-chloro-N-[3-(6-methoxy-3-pyridinyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is COc1ccc(-c2cccc(N(C)c3nc4nncn4c4cc(Cl)ccc34)c2)cn1.
What is the InChIKey of 8-chloro-N-[3-(6-methoxy-3-pyridinyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The InChIKey is DCBPVKWXCYJXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN6O/c1-28(17-5-3-4-14(10-17)15-6-9-20(30-2)24-12-15)21-18-8-7-16(23)11-19(18)29-13-25-27-22(29)26-21/h3-13H,1-2H3.
What are the key properties of 8-chloro-N-[3-(6-methoxy-3-pyridinyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
8-chloro-N-[3-(6-methoxy-3-pyridinyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 416.87 g/mol, XLogP of 4.77, 4 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-methoxy-3-pyridinyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156556918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).