3-[2-(1H-imidazol-2-yl)-2-pyrazin-2-yl-4-pyridazin-3-yl-1-pyridin-2-yl-3-pyrimidin-2-yl-4-(1H-pyrrol-2-yl)-5-quinolin-2-ylpyrrolidin-3-yl]-1,2-oxazole

C40H29N13O — CID 141385601

IUPAC3-[2-(1H-imidazol-2-yl)-2-pyrazin-2-yl-4-pyridazin-3-yl-1-pyridin-2-yl-3-pyrimidin-2-yl-4-(1H-pyrrol-2-yl)-5-quinolin-2-ylpyrrolidin-3-yl]-1,2-oxazole
SMILESc1ccc(N2C(c3ccc4ccccc4n3)C(c3cccnn3)(c3ccc[nH]3)C(c3ccon3)(c3ncccn3)C2(c2cnccn2)c2ncc[nH]2)nc1
InChIInChI=1S/C40H29N13O/c1-2-9-28-27(8-1)13-14-29(50-28)35-38(30-10-5-17-42-30,31-11-6-20-49-51-31)39(32-15-25-54-52-32,36-45-18-7-19-46-36)40(37-47-23-24-48-37,33-26-41-21-22-43-33)53(35)34-12-3-4-16-44-34/h1-26,35,42H,(H,47,48)
InChIKeyHAZHHKJSHVFTRW-UHFFFAOYSA-N
MW707.76 g/mol
LogP5.52
Rot. Bonds8

About 3-[2-(1H-imidazol-2-yl)-2-pyrazin-2-yl-4-pyridazin-3-yl-1-pyridin-2-yl-3-pyrimidin-2-yl-4-(1H-pyrrol-2-yl)-5-quinolin-2-ylpyrrolidin-3-yl]-1,2-oxazole

3-[2-(1H-imidazol-2-yl)-2-pyrazin-2-yl-4-pyridazin-3-yl-1-pyridin-2-yl-3-pyrimidin-2-yl-4-(1H-pyrrol-2-yl)-5-quinolin-2-ylpyrrolidin-3-yl]-1,2-oxazole (PubChem CID 141385601) has the molecular formula C40H29N13O and a molecular weight of 707.76 g/mol. Its IUPAC name is 3-[2-(1H-imidazol-2-yl)-2-pyrazin-2-yl-4-pyridazin-3-yl-1-pyridin-2-yl-3-pyrimidin-2-yl-4-(1H-pyrrol-2-yl)-5-quinolin-2-ylpyrrolidin-3-yl]-1,2-oxazole.

Molecular Properties

Compound Name3-[2-(1H-imidazol-2-yl)-2-pyrazin-2-yl-4-pyridazin-3-yl-1-pyridin-2-yl-3-pyrimidin-2-yl-4-(1H-pyrrol-2-yl)-5-quinolin-2-ylpyrrolidin-3-yl]-1,2-oxazole
PubChem CID141385601
Molecular FormulaC40H29N13O
Molecular Weight707.76 g/mol
Exact Mass707.26
IUPAC Name3-[2-(1H-imidazol-2-yl)-2-pyrazin-2-yl-4-pyridazin-3-yl-1-pyridin-2-yl-3-pyrimidin-2-yl-4-(1H-pyrrol-2-yl)-5-quinolin-2-ylpyrrolidin-3-yl]-1,2-oxazole
SMILESc1ccc(N2C(c3ccc4ccccc4n3)C(c3cccnn3)(c3ccc[nH]3)C(c3ccon3)(c3ncccn3)C2(c2cnccn2)c2ncc[nH]2)nc1
InChIInChI=1S/C40H29N13O/c1-2-9-28-27(8-1)13-14-29(50-28)35-38(30-10-5-17-42-30,31-11-6-20-49-51-31)39(32-15-25-54-52-32,36-45-18-7-19-46-36)40(37-47-23-24-48-37,33-26-41-21-22-43-33)53(35)34-12-3-4-16-44-34/h1-26,35,42H,(H,47,48)
InChIKeyHAZHHKJSHVFTRW-UHFFFAOYSA-N
XLogP5.52
TPSA176.86 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500707.76
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 3-[2-(1H-imidazol-2-yl)-2-pyrazin-2-yl-4-pyridazin-3-yl-1-pyridin-2-yl-3-pyrimidin-2-yl-4-(1H-pyrrol-2-yl)-5-quinolin-2-ylpyrrolidin-3-yl]-1,2-oxazole with MolForge

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Related Compounds

3-[3-(1H-benzimidazol-2-yl)-6-(1H-pyrazol-3-yl)-4-pyrimidin-2-yl-8-(1H-pyrrol-2-yl)-1-quinolin-2-yl-7-(1H-tetrazol-5-yl)isoquinolin-5-yl]-1,2-oxazole
CID 141064053
3-[2-pyrazin-2-yl-1-(1H-pyrazol-5-yl)-2-pyridin-4-yl-3-(1H-pyrrol-2-yl)pyrrol-3-yl]-1,2-oxazole
CID 141066663
3-[2-(2H-pyran-2-yl)-1-pyrazin-2-yl-5-(1H-pyrazol-5-yl)-4-pyridazin-3-yl-3-pyridin-2-yl-2-pyrimidin-2-ylpyrrol-3-yl]-1,2-oxazole
CID 141068357
3-[7-(1H-imidazol-2-yl)-1-pyrazin-2-yl-8-(1H-pyrazol-3-yl)-4-pyridazin-3-yl-6-pyridin-2-yl-5-pyrimidin-2-yl-2H-phthalazin-1-yl]-1,2-oxazole
CID 141174879
3-[2-(1H-indazol-3-yl)-3-(7H-purin-2-yl)-1-pyrazin-2-yl-6-pyridazin-3-yl-5-pyridin-2-yl-7-pyrimidin-2-yl-3H-inden-4-yl]-1,2-oxazole
CID 141204913
4-[1-(1H-imidazol-2-yl)-5-(1,2-oxazol-3-yl)-2-phenyl-2-pyrazin-2-yl-6-(1H-pyrazol-5-yl)-4-pyridazin-3-yl-4H-pyrimidin-3-yl]morpholine
CID 141219818
2-tert-butyl-1H-benzimidazole;bis(4-tert-butyl-1H-indene);1-tert-butylpyrazolo[4,5-c]pyridine;1-tert-butylpyrazolo[5,4-c]pyridine;1-tert-butyl-4,5,6,7-tetrahydroindazole;2-tert-butyl-[1,2,4]triazolo[1,5-a]pyrazine;2-propan-2-yl-7H-cyclopenta[b]pyridine;2-propan-2-ylpyrazolo[3,4-c]pyridine;2-propan-2-ylpyrazolo[4,3-c]pyridine;1-propan-2-yl-3H-pyrrolo[3,4-c]pyridine;3-propan-2-yl-1H-pyrrolo[3,4-c]pyridine;3-propan-2-yl-4,5,6,7-tetrahydro-2,1-benzoxazole;2-propan-2-yl-4,5,6,7-tetrahydroindazole;3-propan-2-yl-4,5,6,7-tetrahydro-1H-isoindole;3-propan-2-yl-4,5,6,7-tetrahydro-[1,2]oxazolo[3,4-c]pyridine;3-propan-2-yl-4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridine;3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrazine
CID 157119029
2-tert-butyl-1H-benzimidazole;2-tert-butyl-3H-imidazo[4,5-c]pyridine;bis(4-tert-butyl-1H-indene);1-tert-butylpyrazolo[4,5-c]pyridine;1-tert-butylpyrazolo[5,4-c]pyridine;1-tert-butyl-3H-pyrrolo[3,4-c]pyridine;3-tert-butyl-1H-pyrrolo[3,4-c]pyridine;3-tert-butyl-4,5,6,7-tetrahydro-2,1-benzoxazole;1-tert-butyl-4,5,6,7-tetrahydroindazole;3-tert-butyl-4,5,6,7-tetrahydro-1H-isoindole;3-tert-butyl-4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridine;1-tert-butyl-4,5,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridine;2-tert-butyl-[1,2,4]triazolo[1,5-a]pyrazine;2-propan-2-yl-7H-cyclopenta[b]pyridine;2-propan-2-ylpyrazolo[3,4-c]pyridine;2-propan-2-ylpyrazolo[4,3-c]pyridine;2-propan-2-yl-4,5,6,7-tetrahydroindazole;3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrazine
CID 158333993
(3R)-4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]-3-methylmorpholine;(3R)-4-[4-(1,4-dimethylpyrazol-5-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]-3-methylmorpholine;(3R)-4-[4-(3,5-dimethyl-1H-pyrazol-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]-3-methylmorpholine;(3R)-4-[6-(3,5-dimethyltriazol-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-3-methyl-4-[4-(2-methylpyrazol-3-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]morpholine
CID 158800261
3-tert-butyl-2-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridine;5-tert-butyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine;3-tert-butyl-2-propan-2-ylquinoline;5,6-ditert-butyl-1H-imidazo[4,5-b]pyridine;5,6-ditert-butyl-1H-pyrazolo[3,4-b]pyridine;bis(2,3-ditert-butylpyridine);bis(3,4-ditert-butylpyridine);5,6-ditert-butyl-1H-pyrrolo[2,3-b]pyridine;2,3-di(propan-2-yl)pyrazine;2,3-di(propan-2-yl)-5,6,7,8-tetrahydroquinoline;ethane
CID 159906885
3-tert-butyl-2-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridine;5-tert-butyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine;3-tert-butyl-2-propan-2-ylquinoline;3-tert-butyl-2-propan-2-yl-5,6,7,8-tetrahydroquinoline;5,6-ditert-butyl-1H-imidazo[4,5-b]pyridine;5,6-ditert-butyl-1H-pyrazolo[3,4-b]pyridine;bis(2,3-ditert-butylpyridine);bis(3,4-ditert-butylpyridine);5,6-ditert-butyl-1H-pyrrolo[2,3-b]pyridine;2,3-di(propan-2-yl)pyrazine
CID 160865558
3-tert-butyl-2-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridine;5-tert-butyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine;3-tert-butyl-2-propan-2-ylquinoline;5,6-ditert-butyl-1H-imidazo[4,5-b]pyridine;5,6-ditert-butyl-1H-pyrazolo[3,4-b]pyridine;bis(2,3-ditert-butylpyridine);bis(3,4-ditert-butylpyridine);5,6-ditert-butyl-1H-pyrrolo[2,3-b]pyridine;2,3-di(propan-2-yl)pyrazine;2,3-di(propan-2-yl)-5,6,7,8-tetrahydroquinoline
CID 161059145

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1H-imidazol-2-yl)-2-pyrazin-2-yl-4-pyridazin-3-yl-1-pyridin-2-yl-3-pyrimidin-2-yl-4-(1H-pyrrol-2-yl)-5-quinolin-2-ylpyrrolidin-3-yl]-1,2-oxazole?
The IUPAC name of 3-[2-(1H-imidazol-2-yl)-2-pyrazin-2-yl-4-pyridazin-3-yl-1-pyridin-2-yl-3-pyrimidin-2-yl-4-(1H-pyrrol-2-yl)-5-quinolin-2-ylpyrrolidin-3-yl]-1,2-oxazole (CID 141385601) is 3-[2-(1H-imidazol-2-yl)-2-pyrazin-2-yl-4-pyridazin-3-yl-1-pyridin-2-yl-3-pyrimidin-2-yl-4-(1H-pyrrol-2-yl)-5-quinolin-2-ylpyrrolidin-3-yl]-1,2-oxazole.
What is the SMILES notation for 3-[2-(1H-imidazol-2-yl)-2-pyrazin-2-yl-4-pyridazin-3-yl-1-pyridin-2-yl-3-pyrimidin-2-yl-4-(1H-pyrrol-2-yl)-5-quinolin-2-ylpyrrolidin-3-yl]-1,2-oxazole?
The canonical SMILES for 3-[2-(1H-imidazol-2-yl)-2-pyrazin-2-yl-4-pyridazin-3-yl-1-pyridin-2-yl-3-pyrimidin-2-yl-4-(1H-pyrrol-2-yl)-5-quinolin-2-ylpyrrolidin-3-yl]-1,2-oxazole is c1ccc(N2C(c3ccc4ccccc4n3)C(c3cccnn3)(c3ccc[nH]3)C(c3ccon3)(c3ncccn3)C2(c2cnccn2)c2ncc[nH]2)nc1.
What is the InChIKey of 3-[2-(1H-imidazol-2-yl)-2-pyrazin-2-yl-4-pyridazin-3-yl-1-pyridin-2-yl-3-pyrimidin-2-yl-4-(1H-pyrrol-2-yl)-5-quinolin-2-ylpyrrolidin-3-yl]-1,2-oxazole?
The InChIKey is HAZHHKJSHVFTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H29N13O/c1-2-9-28-27(8-1)13-14-29(50-28)35-38(30-10-5-17-42-30,31-11-6-20-49-51-31)39(32-15-25-54-52-32,36-45-18-7-19-46-36)40(37-47-23-24-48-37,33-26-41-21-22-43-33)53(35)34-12-3-4-16-44-34/h1-26,35,42H,(H,47,48).
What are the key properties of 3-[2-(1H-imidazol-2-yl)-2-pyrazin-2-yl-4-pyridazin-3-yl-1-pyridin-2-yl-3-pyrimidin-2-yl-4-(1H-pyrrol-2-yl)-5-quinolin-2-ylpyrrolidin-3-yl]-1,2-oxazole?
3-[2-(1H-imidazol-2-yl)-2-pyrazin-2-yl-4-pyridazin-3-yl-1-pyridin-2-yl-3-pyrimidin-2-yl-4-(1H-pyrrol-2-yl)-5-quinolin-2-ylpyrrolidin-3-yl]-1,2-oxazole has a molecular weight of 707.76 g/mol, XLogP of 5.52, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1H-imidazol-2-yl)-2-pyrazin-2-yl-4-pyridazin-3-yl-1-pyridin-2-yl-3-pyrimidin-2-yl-4-(1H-pyrrol-2-yl)-5-quinolin-2-ylpyrrolidin-3-yl]-1,2-oxazole is sourced from PubChem (CID 141385601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).