4-(6-bromoquinolin-4-yl)morpholine;6-(1-methylpyrazol-4-yl)-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione;4-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-4-yl]morpholine

C46H43BrN14O2S2 — CID 158824869

IUPAC4-(6-bromoquinolin-4-yl)morpholine;6-(1-methylpyrazol-4-yl)-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione;4-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-4-yl]morpholine
SMILESBrc1ccc2nccc(N3CCOCC3)c2c1.Cn1cc(-c2ccc3n[nH]c(=S)n3c2)cn1.Cn1cc(-c2ccc3nnc(Sc4ccc5nccc(N6CCOCC6)c5c4)n3c2)cn1
InChIInChI=1S/C23H21N7OS.C13H13BrN2O.C10H9N5S/c1-28-14-17(13-25-28)16-2-5-22-26-27-23(30(22)15-16)32-18-3-4-20-19(12-18)21(6-7-24-20)29-8-10-31-11-9-29;14-10-1-2-12-11(9-10)13(3-4-15-12)16-5-7-17-8-6-16;1-14-5-8(4-11-14)7-2-3-9-12-13-10(16)15(9)6-7/h2-7,12-15H,8-11H2,1H3;1-4,9H,5-8H2;2-6H,1H3,(H,13,16)
InChIKeyIWIFSTKWNYWFRD-UHFFFAOYSA-N
MW967.98 g/mol
LogP8.29
Rot. Bonds6

About 4-(6-bromoquinolin-4-yl)morpholine;6-(1-methylpyrazol-4-yl)-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione;4-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-4-yl]morpholine

4-(6-bromoquinolin-4-yl)morpholine;6-(1-methylpyrazol-4-yl)-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione;4-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-4-yl]morpholine (PubChem CID 158824869) has the molecular formula C46H43BrN14O2S2 and a molecular weight of 967.98 g/mol. Its IUPAC name is 4-(6-bromoquinolin-4-yl)morpholine;6-(1-methylpyrazol-4-yl)-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione;4-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-4-yl]morpholine.

Molecular Properties

Compound Name4-(6-bromoquinolin-4-yl)morpholine;6-(1-methylpyrazol-4-yl)-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione;4-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-4-yl]morpholine
PubChem CID158824869
Molecular FormulaC46H43BrN14O2S2
Molecular Weight967.98 g/mol
Exact Mass966.23
IUPAC Name4-(6-bromoquinolin-4-yl)morpholine;6-(1-methylpyrazol-4-yl)-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione;4-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-4-yl]morpholine
SMILESBrc1ccc2nccc(N3CCOCC3)c2c1.Cn1cc(-c2ccc3n[nH]c(=S)n3c2)cn1.Cn1cc(-c2ccc3nnc(Sc4ccc5nccc(N6CCOCC6)c5c4)n3c2)cn1
InChIInChI=1S/C23H21N7OS.C13H13BrN2O.C10H9N5S/c1-28-14-17(13-25-28)16-2-5-22-26-27-23(30(22)15-16)32-18-3-4-20-19(12-18)21(6-7-24-20)29-8-10-31-11-9-29;14-10-1-2-12-11(9-10)13(3-4-15-12)16-5-7-17-8-6-16;1-14-5-8(4-11-14)7-2-3-9-12-13-10(16)15(9)6-7/h2-7,12-15H,8-11H2,1H3;1-4,9H,5-8H2;2-6H,1H3,(H,13,16)
InChIKeyIWIFSTKWNYWFRD-UHFFFAOYSA-N
XLogP8.29
TPSA149.64 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500967.98
LogP ≤ 58.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-(6-bromoquinolin-4-yl)morpholine;6-(1-methylpyrazol-4-yl)-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione;4-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-4-yl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(6-bromoquinolin-4-yl)morpholine;6-(1-methylpyrazol-4-yl)-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione;4-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-4-yl]morpholine?
The IUPAC name of 4-(6-bromoquinolin-4-yl)morpholine;6-(1-methylpyrazol-4-yl)-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione;4-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-4-yl]morpholine (CID 158824869) is 4-(6-bromoquinolin-4-yl)morpholine;6-(1-methylpyrazol-4-yl)-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione;4-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-4-yl]morpholine.
What is the SMILES notation for 4-(6-bromoquinolin-4-yl)morpholine;6-(1-methylpyrazol-4-yl)-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione;4-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-4-yl]morpholine?
The canonical SMILES for 4-(6-bromoquinolin-4-yl)morpholine;6-(1-methylpyrazol-4-yl)-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione;4-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-4-yl]morpholine is Brc1ccc2nccc(N3CCOCC3)c2c1.Cn1cc(-c2ccc3n[nH]c(=S)n3c2)cn1.Cn1cc(-c2ccc3nnc(Sc4ccc5nccc(N6CCOCC6)c5c4)n3c2)cn1.
What is the InChIKey of 4-(6-bromoquinolin-4-yl)morpholine;6-(1-methylpyrazol-4-yl)-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione;4-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-4-yl]morpholine?
The InChIKey is IWIFSTKWNYWFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7OS.C13H13BrN2O.C10H9N5S/c1-28-14-17(13-25-28)16-2-5-22-26-27-23(30(22)15-16)32-18-3-4-20-19(12-18)21(6-7-24-20)29-8-10-31-11-9-29;14-10-1-2-12-11(9-10)13(3-4-15-12)16-5-7-17-8-6-16;1-14-5-8(4-11-14)7-2-3-9-12-13-10(16)15(9)6-7/h2-7,12-15H,8-11H2,1H3;1-4,9H,5-8H2;2-6H,1H3,(H,13,16).
What are the key properties of 4-(6-bromoquinolin-4-yl)morpholine;6-(1-methylpyrazol-4-yl)-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione;4-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-4-yl]morpholine?
4-(6-bromoquinolin-4-yl)morpholine;6-(1-methylpyrazol-4-yl)-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione;4-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-4-yl]morpholine has a molecular weight of 967.98 g/mol, XLogP of 8.29, 6 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromoquinolin-4-yl)morpholine;6-(1-methylpyrazol-4-yl)-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione;4-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-4-yl]morpholine is sourced from PubChem (CID 158824869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).