2-[3-[2-[2-[2-[2-(5-pyrazin-2-yl-3-pyridazin-3-yl-4-pyrimidin-2-yl-2-pyridinyl)furan-3-yl]phenyl]sulfanyl-1H-pyrrol-3-yl]-1H-imidazol-5-yl]-1H-pyrazol-4-yl]-4-[4-(thiadiazol-4-yl)-1,3-thiazol-2-yl]-1,3-oxazole

C45H26N16O2S3 — CID 136653447

IUPAC2-[3-[2-[2-[2-[2-(5-pyrazin-2-yl-3-pyridazin-3-yl-4-pyrimidin-2-yl-2-pyridinyl)furan-3-yl]phenyl]sulfanyl-1H-pyrrol-3-yl]-1H-imidazol-5-yl]-1H-pyrazol-4-yl]-4-[4-(thiadiazol-4-yl)-1,3-thiazol-2-yl]-1,3-oxazole
SMILESc1cnc(-c2c(-c3cnccn3)cnc(-c3occc3-c3ccccc3Sc3[nH]ccc3-c3ncc(-c4n[nH]cc4-c4nc(-c5nc(-c6csnn6)cs5)co4)[nH]3)c2-c2cccnn2)nc1
InChIInChI=1S/C45H26N16O2S3/c1-2-7-35(24(5-1)25-9-16-62-40(25)39-37(29-6-3-12-53-58-29)36(42-48-10-4-11-49-42)27(17-51-39)30-19-46-14-15-47-30)66-44-26(8-13-50-44)41-52-20-31(55-41)38-28(18-54-60-38)43-56-32(21-63-43)45-57-33(22-64-45)34-23-65-61-59-34/h1-23,50H,(H,52,55)(H,54,60)
InChIKeyRFVJHEIRYYWNNE-UHFFFAOYSA-N
MW919.01 g/mol
LogP9.94
Rot. Bonds12

About 2-[3-[2-[2-[2-[2-(5-pyrazin-2-yl-3-pyridazin-3-yl-4-pyrimidin-2-yl-2-pyridinyl)furan-3-yl]phenyl]sulfanyl-1H-pyrrol-3-yl]-1H-imidazol-5-yl]-1H-pyrazol-4-yl]-4-[4-(thiadiazol-4-yl)-1,3-thiazol-2-yl]-1,3-oxazole

2-[3-[2-[2-[2-[2-(5-pyrazin-2-yl-3-pyridazin-3-yl-4-pyrimidin-2-yl-2-pyridinyl)furan-3-yl]phenyl]sulfanyl-1H-pyrrol-3-yl]-1H-imidazol-5-yl]-1H-pyrazol-4-yl]-4-[4-(thiadiazol-4-yl)-1,3-thiazol-2-yl]-1,3-oxazole (PubChem CID 136653447) has the molecular formula C45H26N16O2S3 and a molecular weight of 919.01 g/mol. Its IUPAC name is 2-[3-[2-[2-[2-[2-(5-pyrazin-2-yl-3-pyridazin-3-yl-4-pyrimidin-2-yl-2-pyridinyl)furan-3-yl]phenyl]sulfanyl-1H-pyrrol-3-yl]-1H-imidazol-5-yl]-1H-pyrazol-4-yl]-4-[4-(thiadiazol-4-yl)-1,3-thiazol-2-yl]-1,3-oxazole.

Molecular Properties

Compound Name2-[3-[2-[2-[2-[2-(5-pyrazin-2-yl-3-pyridazin-3-yl-4-pyrimidin-2-yl-2-pyridinyl)furan-3-yl]phenyl]sulfanyl-1H-pyrrol-3-yl]-1H-imidazol-5-yl]-1H-pyrazol-4-yl]-4-[4-(thiadiazol-4-yl)-1,3-thiazol-2-yl]-1,3-oxazole
PubChem CID136653447
Molecular FormulaC45H26N16O2S3
Molecular Weight919.01 g/mol
Exact Mass918.16
IUPAC Name2-[3-[2-[2-[2-[2-(5-pyrazin-2-yl-3-pyridazin-3-yl-4-pyrimidin-2-yl-2-pyridinyl)furan-3-yl]phenyl]sulfanyl-1H-pyrrol-3-yl]-1H-imidazol-5-yl]-1H-pyrazol-4-yl]-4-[4-(thiadiazol-4-yl)-1,3-thiazol-2-yl]-1,3-oxazole
SMILESc1cnc(-c2c(-c3cnccn3)cnc(-c3occc3-c3ccccc3Sc3[nH]ccc3-c3ncc(-c4n[nH]cc4-c4nc(-c5nc(-c6csnn6)cs5)co4)[nH]3)c2-c2cccnn2)nc1
InChIInChI=1S/C45H26N16O2S3/c1-2-7-35(24(5-1)25-9-16-62-40(25)39-37(29-6-3-12-53-58-29)36(42-48-10-4-11-49-42)27(17-51-39)30-19-46-14-15-47-30)66-44-26(8-13-50-44)41-52-20-31(55-41)38-28(18-54-60-38)43-56-32(21-63-43)45-57-33(22-64-45)34-23-65-61-59-34/h1-23,50H,(H,52,55)(H,54,60)
InChIKeyRFVJHEIRYYWNNE-UHFFFAOYSA-N
XLogP9.94
TPSA241.22 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500919.01
LogP ≤ 59.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Analyze 2-[3-[2-[2-[2-[2-(5-pyrazin-2-yl-3-pyridazin-3-yl-4-pyrimidin-2-yl-2-pyridinyl)furan-3-yl]phenyl]sulfanyl-1H-pyrrol-3-yl]-1H-imidazol-5-yl]-1H-pyrazol-4-yl]-4-[4-(thiadiazol-4-yl)-1,3-thiazol-2-yl]-1,3-oxazole with MolForge

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Related Compounds

2,4-dimethylfuro[3,2-c]pyridine;1,2-dimethylimidazole;1,4-dimethylimidazole;2,5-dimethyl-1H-imidazole;1,4-dimethylindole;2,4-dimethyl-1,3-oxazole;2,4-dimethyl-1H-pyrrolo[3,2-c]pyridine;1-methylbenzotriazole;4-methylfuro[3,2-c]pyridine;7-methylfuro[2,3-c]pyridine;2-methyl-1H-imidazole;4-methyl-1H-indazole;1-methylisoquinoline;2-methyl-3-prop-1-enylpyridine;4-methylthieno[2,3-d]pyrimidine;4-methyl-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 157451853
1-benzofuran;5-(1,1-difluoroethyl)-1H-pyrazole;2-(1,1-difluoroethyl)pyridine;N,N-dimethylpyrazin-2-amine;2,3-dimethylpyridine;3,5-dimethylpyridine;N,N-dimethylpyrimidin-2-amine;2,4-dimethyl-1,3-thiazole;2-ethyl-6-methoxypyridine;N-ethyl-N-methyl-1,3-thiazol-2-amine;2-fluoro-3-methylpyridine;2-fluoropyridine;4-fluoropyridine;furo[2,3-c]pyridine;furo[3,2-c]pyridine;2-(2-methoxyethoxy)pyridine;2-methoxypyridine;3-methoxypyridine;4-methoxypyridine;2-methylpyrazine;2-methylpyridine;tris(3-methylpyridine);4-methylpyridine;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;1-propylpyrazole;1H-pyrido[3,4-b][1,4]thiazine;2-pyrrolidin-1-yl-1,3-thiazole;3-(trifluoromethyl)pyridine;4-(trifluoromethyl)pyridine
CID 157457452
2-chloro-3-propan-2-ylpyridine;2-chloro-4-propan-2-ylpyridine;2-chloro-5-propan-2-ylpyridine;2,5-dimethyl-4-propan-2-yl-1,3-oxazole;2,5-dimethyl-3-propan-2-yl-2H-pyrrole;5-methyl-3-propan-2-yl-1,2-oxazole;2-propan-2-ylfuran;3-propan-2-ylfuran;2-propan-2-yl-1H-imidazole;5-propan-2-yl-1H-imidazole;2-propan-2-yl-1,3,4-oxadiazole;5-propan-2-yl-1,2,4-oxadiazole;2-propan-2-yl-1,3-oxazole;3-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,3-oxazole;5-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,3-oxazole;2-propan-2-ylpyrazine;bis(5-propan-2-yl-1H-pyrazole);2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;2-propan-2-yl-1,3,4-thiadiazole;5-propan-2-yl-1,2,4-thiadiazole;2-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,2-thiazole;5-propan-2-yl-1,3-thiazole;2-propan-2-yl-4-(trifluoromethyl)pyridine;2-propan-2-yl-6-(trifluoromethyl)pyridine
CID 158019428
cumene;methane;2-methyl-5-propan-2-yl-1,3-thiazole;4-methyl-2-propan-2-yl-1,3-thiazole;2-propan-2-ylfuran;2-propan-2-yl-1H-imidazole;2-propan-2-yl-1H-indole;5-propan-2-yl-1,2,4-oxadiazole;bis(2-propan-2-yl-1,3-oxazole);5-propan-2-yl-1,2-oxazole;2-propan-2-ylpyrazine;bis(5-propan-2-yl-1H-pyrazole);bis(2-propan-2-ylpyridine);3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;2-propan-2-yl-1H-pyrrole;5-propan-2-yl-1,2,4-thiadiazole;bis(2-propan-2-yl-1,3-thiazole);bis(2-propan-2-ylthiophene);2-propan-2-yl-5-(trifluoromethyl)-1,3-thiazole
CID 159939351
CID 161331998
CID 161331998
CID 161434547
CID 161434547
5-[4-[4-[5-[4-[3-[4-(1,3-Thiazol-2-yl)-1,3-oxazol-2-yl]pyrazin-2-yl]pyrimidin-2-yl]thiadiazol-4-yl]-1,2-oxazol-3-yl]-1,2-thiazol-3-yl]oxadiazole
CID 54015368
2-[2-[4-(1H-imidazol-2-yl)-5-pyrazin-2-ylpyridazin-3-yl]thiophen-3-yl]-4-(3-pyrimidin-2-yl-2-pyridinyl)-1,3-oxazole
CID 54550762
2-[2-[2-[2-[3-[2-[3-[2-[3-[2-[5-(9H-carbazol-1-yl)-6-dibenzofuran-1-yl-7-pyridin-2-yl-3H-benzimidazol-4-yl]-1-benzofuran-3-yl]-2H-isoindol-1-yl]quinazolin-4-yl]quinoxalin-2-yl]pyrimidin-4-yl]-1H-indazol-4-yl]furan-3-yl]thiophen-3-yl]-1H-pyrrol-3-yl]-1,3-oxazole
CID 91005795
2-[4-[3-[4-[3-(1,2-oxazol-3-yl)-4-(1,3-oxazol-2-yl)furan-2-yl]oxadiazol-5-yl]-1,2,4-oxadiazol-5-yl]-1,2,5-oxadiazol-3-yl]-5-[2-[[4-[4-[3-[4-[4-[5-(1H-1,2,4-triazol-3-yl)-1H-triazol-4-yl]-1H-pyrazol-3-yl]-1H-imidazol-2-yl]-1H-pyrrol-2-yl]-1,2-thiazol-3-yl]-1,3-thiazol-2-yl]sulfanyl]phenyl]-1,3,4-oxadiazole
CID 91110693
4-[2-(furan-2-yl)-4-(1H-imidazol-2-yl)-5-[4-[4-[4-[3-[4-[5-[1-[5-[5-[4-[3-[4-[5-(1H-indol-2-yl)-3H-benzotriazol-4-yl]-1H-benzimidazol-2-yl]pyrazin-2-yl]pyridazin-3-yl]thiadiazol-4-yl]oxadiazol-4-yl]tetrazol-5-yl]-1H-triazol-4-yl]pyrimidin-2-yl]-2-pyridinyl]-1,2-thiazol-3-yl]-1,3-thiazol-2-yl]-1,2-oxazol-3-yl]-5-(1,3-oxazol-2-yl)-4-(1H-pyrazol-3-yl)-3-(1H-pyrrol-2-yl)-3-thiophen-2-ylpyrrolidin-2-yl]morpholine
CID 91229188
4-[1-[5-[4-[5-[2-[3-[4-(oxadiazol-4-yl)-1H-imidazol-5-yl]-1H-pyrazol-4-yl]-1H-pyrrol-3-yl]tetrazol-1-yl]thiadiazol-5-yl]-1H-triazol-4-yl]pyrrolidin-2-yl]-3-[3-[2-[4-[3-[2-[4-[3-[2-[[4-[4-[4-(1,2-thiazol-3-yl)-1,2-oxazol-3-yl]-1,3-oxazol-2-yl]-1,3-thiazol-2-yl]sulfanyl]phenyl]furan-2-yl]pyridazin-3-yl]piperazin-1-yl]pyrazin-2-yl]pyrimidin-2-yl]piperidin-1-yl]-2-pyridinyl]morpholine
CID 91803295

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[2-[2-[2-(5-pyrazin-2-yl-3-pyridazin-3-yl-4-pyrimidin-2-yl-2-pyridinyl)furan-3-yl]phenyl]sulfanyl-1H-pyrrol-3-yl]-1H-imidazol-5-yl]-1H-pyrazol-4-yl]-4-[4-(thiadiazol-4-yl)-1,3-thiazol-2-yl]-1,3-oxazole?
The IUPAC name of 2-[3-[2-[2-[2-[2-(5-pyrazin-2-yl-3-pyridazin-3-yl-4-pyrimidin-2-yl-2-pyridinyl)furan-3-yl]phenyl]sulfanyl-1H-pyrrol-3-yl]-1H-imidazol-5-yl]-1H-pyrazol-4-yl]-4-[4-(thiadiazol-4-yl)-1,3-thiazol-2-yl]-1,3-oxazole (CID 136653447) is 2-[3-[2-[2-[2-[2-(5-pyrazin-2-yl-3-pyridazin-3-yl-4-pyrimidin-2-yl-2-pyridinyl)furan-3-yl]phenyl]sulfanyl-1H-pyrrol-3-yl]-1H-imidazol-5-yl]-1H-pyrazol-4-yl]-4-[4-(thiadiazol-4-yl)-1,3-thiazol-2-yl]-1,3-oxazole.
What is the SMILES notation for 2-[3-[2-[2-[2-[2-(5-pyrazin-2-yl-3-pyridazin-3-yl-4-pyrimidin-2-yl-2-pyridinyl)furan-3-yl]phenyl]sulfanyl-1H-pyrrol-3-yl]-1H-imidazol-5-yl]-1H-pyrazol-4-yl]-4-[4-(thiadiazol-4-yl)-1,3-thiazol-2-yl]-1,3-oxazole?
The canonical SMILES for 2-[3-[2-[2-[2-[2-(5-pyrazin-2-yl-3-pyridazin-3-yl-4-pyrimidin-2-yl-2-pyridinyl)furan-3-yl]phenyl]sulfanyl-1H-pyrrol-3-yl]-1H-imidazol-5-yl]-1H-pyrazol-4-yl]-4-[4-(thiadiazol-4-yl)-1,3-thiazol-2-yl]-1,3-oxazole is c1cnc(-c2c(-c3cnccn3)cnc(-c3occc3-c3ccccc3Sc3[nH]ccc3-c3ncc(-c4n[nH]cc4-c4nc(-c5nc(-c6csnn6)cs5)co4)[nH]3)c2-c2cccnn2)nc1.
What is the InChIKey of 2-[3-[2-[2-[2-[2-(5-pyrazin-2-yl-3-pyridazin-3-yl-4-pyrimidin-2-yl-2-pyridinyl)furan-3-yl]phenyl]sulfanyl-1H-pyrrol-3-yl]-1H-imidazol-5-yl]-1H-pyrazol-4-yl]-4-[4-(thiadiazol-4-yl)-1,3-thiazol-2-yl]-1,3-oxazole?
The InChIKey is RFVJHEIRYYWNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H26N16O2S3/c1-2-7-35(24(5-1)25-9-16-62-40(25)39-37(29-6-3-12-53-58-29)36(42-48-10-4-11-49-42)27(17-51-39)30-19-46-14-15-47-30)66-44-26(8-13-50-44)41-52-20-31(55-41)38-28(18-54-60-38)43-56-32(21-63-43)45-57-33(22-64-45)34-23-65-61-59-34/h1-23,50H,(H,52,55)(H,54,60).
What are the key properties of 2-[3-[2-[2-[2-[2-(5-pyrazin-2-yl-3-pyridazin-3-yl-4-pyrimidin-2-yl-2-pyridinyl)furan-3-yl]phenyl]sulfanyl-1H-pyrrol-3-yl]-1H-imidazol-5-yl]-1H-pyrazol-4-yl]-4-[4-(thiadiazol-4-yl)-1,3-thiazol-2-yl]-1,3-oxazole?
2-[3-[2-[2-[2-[2-(5-pyrazin-2-yl-3-pyridazin-3-yl-4-pyrimidin-2-yl-2-pyridinyl)furan-3-yl]phenyl]sulfanyl-1H-pyrrol-3-yl]-1H-imidazol-5-yl]-1H-pyrazol-4-yl]-4-[4-(thiadiazol-4-yl)-1,3-thiazol-2-yl]-1,3-oxazole has a molecular weight of 919.01 g/mol, XLogP of 9.94, 12 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[2-[2-[2-(5-pyrazin-2-yl-3-pyridazin-3-yl-4-pyrimidin-2-yl-2-pyridinyl)furan-3-yl]phenyl]sulfanyl-1H-pyrrol-3-yl]-1H-imidazol-5-yl]-1H-pyrazol-4-yl]-4-[4-(thiadiazol-4-yl)-1,3-thiazol-2-yl]-1,3-oxazole is sourced from PubChem (CID 136653447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).