2-[2-(1H-benzimidazol-2-yl)-8-(1,3-benzothiazol-2-yl)-4-(1H-imidazol-2-yl)-1-pyrazin-2-yl-9-(1H-pyrazol-5-yl)-6-pyridazin-3-yl-3-pyrimidin-2-ylpurin-2-yl]-1,3-oxazole

C40H26N18OS — CID 141157870

IUPAC2-[2-(1H-benzimidazol-2-yl)-8-(1,3-benzothiazol-2-yl)-4-(1H-imidazol-2-yl)-1-pyrazin-2-yl-9-(1H-pyrazol-5-yl)-6-pyridazin-3-yl-3-pyrimidin-2-ylpurin-2-yl]-1,3-oxazole
SMILESc1cnc(N2C3(c4ncc[nH]4)C(=C(c4cccnn4)N(c4cnccn4)C2(c2nc4ccccc4[nH]2)c2ncco2)N=C(c2nc4ccccc4s2)N3c2ccn[nH]2)nc1
InChIInChI=1S/C40H26N18OS/c1-2-8-25-24(7-1)51-36(52-25)40(37-45-21-22-59-37)56(30-23-41-17-18-42-30)31(27-10-5-15-48-54-27)32-39(35-43-19-20-44-35,58(40)38-46-13-6-14-47-38)57(29-12-16-49-55-29)33(53-32)34-50-26-9-3-4-11-28(26)60-34/h1-23H,(H,43,44)(H,49,55)(H,51,52)
InChIKeySKKYIQZCLOSNSP-UHFFFAOYSA-N
MW806.84 g/mol
LogP5.39
Rot. Bonds8

About 2-[2-(1H-benzimidazol-2-yl)-8-(1,3-benzothiazol-2-yl)-4-(1H-imidazol-2-yl)-1-pyrazin-2-yl-9-(1H-pyrazol-5-yl)-6-pyridazin-3-yl-3-pyrimidin-2-ylpurin-2-yl]-1,3-oxazole

2-[2-(1H-benzimidazol-2-yl)-8-(1,3-benzothiazol-2-yl)-4-(1H-imidazol-2-yl)-1-pyrazin-2-yl-9-(1H-pyrazol-5-yl)-6-pyridazin-3-yl-3-pyrimidin-2-ylpurin-2-yl]-1,3-oxazole (PubChem CID 141157870) has the molecular formula C40H26N18OS and a molecular weight of 806.84 g/mol. Its IUPAC name is 2-[2-(1H-benzimidazol-2-yl)-8-(1,3-benzothiazol-2-yl)-4-(1H-imidazol-2-yl)-1-pyrazin-2-yl-9-(1H-pyrazol-5-yl)-6-pyridazin-3-yl-3-pyrimidin-2-ylpurin-2-yl]-1,3-oxazole.

Molecular Properties

Compound Name2-[2-(1H-benzimidazol-2-yl)-8-(1,3-benzothiazol-2-yl)-4-(1H-imidazol-2-yl)-1-pyrazin-2-yl-9-(1H-pyrazol-5-yl)-6-pyridazin-3-yl-3-pyrimidin-2-ylpurin-2-yl]-1,3-oxazole
PubChem CID141157870
Molecular FormulaC40H26N18OS
Molecular Weight806.84 g/mol
Exact Mass806.23
IUPAC Name2-[2-(1H-benzimidazol-2-yl)-8-(1,3-benzothiazol-2-yl)-4-(1H-imidazol-2-yl)-1-pyrazin-2-yl-9-(1H-pyrazol-5-yl)-6-pyridazin-3-yl-3-pyrimidin-2-ylpurin-2-yl]-1,3-oxazole
SMILESc1cnc(N2C3(c4ncc[nH]4)C(=C(c4cccnn4)N(c4cnccn4)C2(c2nc4ccccc4[nH]2)c2ncco2)N=C(c2nc4ccccc4s2)N3c2ccn[nH]2)nc1
InChIInChI=1S/C40H26N18OS/c1-2-8-25-24(7-1)51-36(52-25)40(37-45-21-22-59-37)56(30-23-41-17-18-42-30)31(27-10-5-15-48-54-27)32-39(35-43-19-20-44-35,58(40)38-46-13-6-14-47-38)57(29-12-16-49-55-29)33(53-32)34-50-26-9-3-4-11-28(26)60-34/h1-23H,(H,43,44)(H,49,55)(H,51,52)
InChIKeySKKYIQZCLOSNSP-UHFFFAOYSA-N
XLogP5.39
TPSA224.38 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500806.84
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Analyze 2-[2-(1H-benzimidazol-2-yl)-8-(1,3-benzothiazol-2-yl)-4-(1H-imidazol-2-yl)-1-pyrazin-2-yl-9-(1H-pyrazol-5-yl)-6-pyridazin-3-yl-3-pyrimidin-2-ylpurin-2-yl]-1,3-oxazole with MolForge

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Related Compounds

2-[1-pyrazin-2-yl-4-(1H-pyrazol-5-yl)-5-pyridazin-3-yl-3-pyridin-2-yl-2-pyrimidin-2-yl-4-(1,3-thiazol-2-yl)imidazolidin-2-yl]-1,3-oxazole
CID 140973168
2-[5-(1,3-benzothiazol-2-yl)-2-(1H-imidazol-2-yl)-1-(1H-pyrazol-5-yl)-2-pyridin-2-yl-4-(1,3-thiazolidin-2-yl)-6-(1,3-thiazol-2-yl)-4H-pyrimidin-3-yl]-1,3-oxazole
CID 141054325
2,6-dimethyl-1H-benzimidazole;2,5-dimethyl-1H-imidazo[4,5-b]pyridine;2,6-dimethyl-1H-imidazo[4,5-b]pyridine;2,6-dimethyl-3H-imidazo[4,5-c]pyridine;2,5-dimethyl-1H-imidazole;2,5-dimethyl-1,3-oxazole;3,5-dimethyl-1H-pyrazole;2,5-dimethyl-1,3-thiazole;3,5-dimethyl-1H-1,2,4-triazole
CID 157077798
2,6-dimethyl-1H-benzimidazole;2,5-dimethyl-3H-imidazo[4,5-b]pyrazine;2,5-dimethyl-1H-imidazo[4,5-b]pyridine;2,6-dimethyl-1H-imidazo[4,5-b]pyridine;2,6-dimethyl-3H-imidazo[4,5-c]pyridine;bis(2,5-dimethyl-1H-imidazole);2,5-dimethyl-1,3-oxazole;2,8-dimethyl-7H-purine;2,5-dimethyl-1,3-thiazole;3,5-dimethyl-1H-1,2,4-triazole;methane
CID 157422107
1H-imidazole;1,3-oxazole;pyrazine;bis(1H-pyrazole);pyridine;pyrimidine;1,3-thiazole;bis(1H-1,2,4-triazole)
CID 157434477
1H-benzimidazole;cumene;imidazo[1,2-a]pyridine;bis(1H-imidazole);henicosakis(2-methylpropane);1,3-oxazole;pyridine;pyrimidine;1H-pyrrole;1,3-thiazole;1H-1,2,4-triazole
CID 157457971
bis(2,6-dimethyl-1H-benzimidazole);bis(2,5-dimethyl-3H-imidazo[4,5-b]pyrazine);bis(2,5-dimethyl-1H-imidazo[4,5-b]pyridine);bis(2,6-dimethyl-1H-imidazo[4,5-b]pyridine);bis(2,6-dimethyl-3H-imidazo[4,5-c]pyridine);tetrakis(2,5-dimethyl-1H-imidazole);bis(2,5-dimethyl-1,3-oxazole);bis(2,8-dimethyl-7H-purine);bis(3,5-dimethyl-2H-pyrrole);bis(2,5-dimethyl-1,3-thiazole);bis(3,5-dimethyl-1H-1,2,4-triazole);methane
CID 157673150
ethane;2-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;2-propan-2-ylpyrazine;2-propan-2-ylpyridine;2-propan-2-ylpyrimidine;5-propan-2-yl-2H-tetrazole;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-1H-1,2,4-triazole
CID 157678284
3-tert-butylimidazo[1,2-a]pyridine;2-tert-butyl-1,3-oxazole;1-tert-butylpyrazole;2-tert-butylpyrimidine;5-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole;5-tert-butyl-1H-1,2,4-triazole;methane
CID 157784780
2-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;2-propan-2-ylpyrazine;2-propan-2-ylpyridine;2-propan-2-ylpyrimidine;5-propan-2-yl-2H-tetrazole;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-1H-1,2,4-triazole
CID 157801613
3,5-dimethyl-1H-1,2,4-triazole;ethane;methane;2-methyl-1,3-benzothiazole;2-methyl-1H-imidazole;1-methylisoquinoline;2-methyl-1,3-oxazole;5-methyl-2H-pyrrole;2-methyl-1,3-thiazole;pyridine
CID 157876359
2,6-dimethyl-1H-benzimidazole;2,5-dimethyl-1H-imidazo[4,5-b]pyridine;bis(2,6-dimethyl-3H-imidazo[4,5-c]pyridine);2,5-dimethyl-1H-imidazole;2,5-dimethyl-1,3-oxazole;3,5-dimethyl-1H-pyrazole;2,5-dimethyl-1,3-thiazole;3,5-dimethyl-1H-1,2,4-triazole
CID 157878752

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-benzimidazol-2-yl)-8-(1,3-benzothiazol-2-yl)-4-(1H-imidazol-2-yl)-1-pyrazin-2-yl-9-(1H-pyrazol-5-yl)-6-pyridazin-3-yl-3-pyrimidin-2-ylpurin-2-yl]-1,3-oxazole?
The IUPAC name of 2-[2-(1H-benzimidazol-2-yl)-8-(1,3-benzothiazol-2-yl)-4-(1H-imidazol-2-yl)-1-pyrazin-2-yl-9-(1H-pyrazol-5-yl)-6-pyridazin-3-yl-3-pyrimidin-2-ylpurin-2-yl]-1,3-oxazole (CID 141157870) is 2-[2-(1H-benzimidazol-2-yl)-8-(1,3-benzothiazol-2-yl)-4-(1H-imidazol-2-yl)-1-pyrazin-2-yl-9-(1H-pyrazol-5-yl)-6-pyridazin-3-yl-3-pyrimidin-2-ylpurin-2-yl]-1,3-oxazole.
What is the SMILES notation for 2-[2-(1H-benzimidazol-2-yl)-8-(1,3-benzothiazol-2-yl)-4-(1H-imidazol-2-yl)-1-pyrazin-2-yl-9-(1H-pyrazol-5-yl)-6-pyridazin-3-yl-3-pyrimidin-2-ylpurin-2-yl]-1,3-oxazole?
The canonical SMILES for 2-[2-(1H-benzimidazol-2-yl)-8-(1,3-benzothiazol-2-yl)-4-(1H-imidazol-2-yl)-1-pyrazin-2-yl-9-(1H-pyrazol-5-yl)-6-pyridazin-3-yl-3-pyrimidin-2-ylpurin-2-yl]-1,3-oxazole is c1cnc(N2C3(c4ncc[nH]4)C(=C(c4cccnn4)N(c4cnccn4)C2(c2nc4ccccc4[nH]2)c2ncco2)N=C(c2nc4ccccc4s2)N3c2ccn[nH]2)nc1.
What is the InChIKey of 2-[2-(1H-benzimidazol-2-yl)-8-(1,3-benzothiazol-2-yl)-4-(1H-imidazol-2-yl)-1-pyrazin-2-yl-9-(1H-pyrazol-5-yl)-6-pyridazin-3-yl-3-pyrimidin-2-ylpurin-2-yl]-1,3-oxazole?
The InChIKey is SKKYIQZCLOSNSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26N18OS/c1-2-8-25-24(7-1)51-36(52-25)40(37-45-21-22-59-37)56(30-23-41-17-18-42-30)31(27-10-5-15-48-54-27)32-39(35-43-19-20-44-35,58(40)38-46-13-6-14-47-38)57(29-12-16-49-55-29)33(53-32)34-50-26-9-3-4-11-28(26)60-34/h1-23H,(H,43,44)(H,49,55)(H,51,52).
What are the key properties of 2-[2-(1H-benzimidazol-2-yl)-8-(1,3-benzothiazol-2-yl)-4-(1H-imidazol-2-yl)-1-pyrazin-2-yl-9-(1H-pyrazol-5-yl)-6-pyridazin-3-yl-3-pyrimidin-2-ylpurin-2-yl]-1,3-oxazole?
2-[2-(1H-benzimidazol-2-yl)-8-(1,3-benzothiazol-2-yl)-4-(1H-imidazol-2-yl)-1-pyrazin-2-yl-9-(1H-pyrazol-5-yl)-6-pyridazin-3-yl-3-pyrimidin-2-ylpurin-2-yl]-1,3-oxazole has a molecular weight of 806.84 g/mol, XLogP of 5.39, 8 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-benzimidazol-2-yl)-8-(1,3-benzothiazol-2-yl)-4-(1H-imidazol-2-yl)-1-pyrazin-2-yl-9-(1H-pyrazol-5-yl)-6-pyridazin-3-yl-3-pyrimidin-2-ylpurin-2-yl]-1,3-oxazole is sourced from PubChem (CID 141157870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).