4-(8-indolizin-1-yl-7H-purin-2-yl)-2-(2H-isoindol-1-yl)-5-phthalazin-1-yl-5-pteridin-2-yl-4-pyridazin-3-yl-3-(triazin-4-yl)oxadiazolidine

C44H27N19O — CID 141223370

IUPAC4-(8-indolizin-1-yl-7H-purin-2-yl)-2-(2H-isoindol-1-yl)-5-phthalazin-1-yl-5-pteridin-2-yl-4-pyridazin-3-yl-3-(triazin-4-yl)oxadiazolidine
SMILESc1cnnc(C2(c3ncc4[nH]c(-c5ccn6ccccc56)nc4n3)N(c3ccnnn3)N(c3[nH]cc4ccccc34)OC2(c2ncc3nccnc3n2)c2nncc3ccccc23)c1
InChIInChI=1S/C44H27N19O/c1-3-10-28-27(9-1)23-52-59-36(28)44(42-49-24-31-38(55-42)46-19-18-45-31)43(34-13-7-16-50-57-34,41-48-25-32-39(56-41)54-37(53-32)30-15-21-61-20-6-5-12-33(30)61)62(35-14-17-51-60-58-35)63(64-44)40-29-11-4-2-8-26(29)22-47-40/h1-25,47H,(H,48,53,54,56)
InChIKeyZCZOAFWPALKKFN-UHFFFAOYSA-N
MW837.83 g/mol
LogP5.47
Rot. Bonds7

About 4-(8-indolizin-1-yl-7H-purin-2-yl)-2-(2H-isoindol-1-yl)-5-phthalazin-1-yl-5-pteridin-2-yl-4-pyridazin-3-yl-3-(triazin-4-yl)oxadiazolidine

4-(8-indolizin-1-yl-7H-purin-2-yl)-2-(2H-isoindol-1-yl)-5-phthalazin-1-yl-5-pteridin-2-yl-4-pyridazin-3-yl-3-(triazin-4-yl)oxadiazolidine (PubChem CID 141223370) has the molecular formula C44H27N19O and a molecular weight of 837.83 g/mol. Its IUPAC name is 4-(8-indolizin-1-yl-7H-purin-2-yl)-2-(2H-isoindol-1-yl)-5-phthalazin-1-yl-5-pteridin-2-yl-4-pyridazin-3-yl-3-(triazin-4-yl)oxadiazolidine.

Molecular Properties

Compound Name4-(8-indolizin-1-yl-7H-purin-2-yl)-2-(2H-isoindol-1-yl)-5-phthalazin-1-yl-5-pteridin-2-yl-4-pyridazin-3-yl-3-(triazin-4-yl)oxadiazolidine
PubChem CID141223370
Molecular FormulaC44H27N19O
Molecular Weight837.83 g/mol
Exact Mass837.26
IUPAC Name4-(8-indolizin-1-yl-7H-purin-2-yl)-2-(2H-isoindol-1-yl)-5-phthalazin-1-yl-5-pteridin-2-yl-4-pyridazin-3-yl-3-(triazin-4-yl)oxadiazolidine
SMILESc1cnnc(C2(c3ncc4[nH]c(-c5ccn6ccccc56)nc4n3)N(c3ccnnn3)N(c3[nH]cc4ccccc34)OC2(c2ncc3nccnc3n2)c2nncc3ccccc23)c1
InChIInChI=1S/C44H27N19O/c1-3-10-28-27(9-1)23-52-59-36(28)44(42-49-24-31-38(55-42)46-19-18-45-31)43(34-13-7-16-50-57-34,41-48-25-32-39(56-41)54-37(53-32)30-15-21-61-20-6-5-12-33(30)61)62(35-14-17-51-60-58-35)63(64-44)40-29-11-4-2-8-26(29)22-47-40/h1-25,47H,(H,48,53,54,56)
InChIKeyZCZOAFWPALKKFN-UHFFFAOYSA-N
XLogP5.47
TPSA232.16 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500837.83
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

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Related Compounds

1-(4-fluorophenyl)-1-[2-[4-[1-[(4-fluorophenyl)-hydroxy-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]-6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-1-ium-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
CID 123926282
1-(1,1-difluorobutyl)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine;1-(1,1-difluorobutyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine;1-(1,1-difluorobutyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)isoquinolin-6-amine;2-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)isoquinolin-1-yl]propan-2-ol
CID 158172196
1-[2-[4-[6-[1-[[4-[4-[5-(1-Hydroxy-1-phenylethyl)pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-3-ium-3-yl]methyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-phenylethanol
CID 123910954
N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-5-[[4,6,6-trimethyl-2-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]furo[3,4-c]pyrazol-4-yl]methyl]imidazo[2,1-a]isoquinolin-8-amine
CID 137551807
2-[3-(1H-indazol-3-yl)-5-(1H-indol-2-yl)-6-(2H-pyran-2-yl)-7-pyrazin-2-yl-1-pyrimidin-2-ylindolizin-2-yl]-7H-purine
CID 141050674
2-[2-phthalazin-1-yl-6-(7H-purin-2-yl)-3-(1H-pyrazol-5-yl)-2-pyridin-2-yl-5-(1H-pyrrol-2-yl)pyrazin-1-yl]pteridine
CID 141106881
1-[6-piperazin-1-yl-5-piperidin-1-yl-3-(7H-purin-2-yl)-2-(2H-pyran-2-yl)-2-(1H-pyrrol-2-yl)pyrazin-1-yl]phthalazine
CID 141158810
5-(1H-indazol-3-yl)-3-indolizin-1-yl-4-(7H-purin-2-yl)-6-(2H-pyran-2-yl)-7-pyrazin-2-yl-8-pyrimidin-2-yl-1-quinolin-2-ylisoquinoline
CID 141213212
2-pyrazin-2-yl-4-pyridin-2-yl-3-pyrimidin-2-yl-5-(2H-tetrazol-5-yl)-5-(triazin-4-yl)-4-[4-(2H-triazol-4-yl)pyridazin-3-yl]oxadiazolidine
CID 141340016
4-[6-[4-(4-Ethylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline;methane;4-[6-[4-(4-methoxypiperidin-4-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline;4-[3-(4-methylphenyl)imidazo[1,5-a]pyrimidin-8-yl]quinoline;4-[6-(4-methylphenyl)pyrazolo[1,5-a]pyridin-3-yl]quinoline;4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyridin-3-yl]quinoline
CID 157055910
4-cyclopenta-1,4-dien-1-yl-1-methyl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine;1-(2,4-dimethylimidazol-1-yl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine;N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1-(1,1,3,3-tetramethylfuro[3,4-c]pyrrol-5-yl)isoquinolin-6-amine
CID 157357350
ethane;methane;7-methyl-6-propan-2-ylpurine;9-methyl-6-propan-2-ylpurine;1-methyl-4-propan-2-ylpyrazolo[3,4-b]pyridine;1-methyl-4-propan-2-ylpyrazolo[3,4-d]pyrimidine;1-methyl-7-propan-2-ylpyrazolo[4,5-d]pyrimidine;4-propan-2-yl-6,8-dihydro-5H-pyrano[3,4-d]pyrimidine;3-propan-2-ylimidazo[1,2-a]pyridine;2-propan-2-ylimidazo[1,5-a]pyrimidine;7-propan-2-ylimidazo[1,5-c]pyrimidine;4-propan-2-ylimidazo[5,1-f][1,2,4]triazine;1-propan-2-ylisoquinoline;4-propan-2-ylquinoline;4-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;2,7,9-trimethyl-6-propan-2-ylpurin-8-one
CID 158570022

Frequently Asked Questions

What is the IUPAC name of 4-(8-indolizin-1-yl-7H-purin-2-yl)-2-(2H-isoindol-1-yl)-5-phthalazin-1-yl-5-pteridin-2-yl-4-pyridazin-3-yl-3-(triazin-4-yl)oxadiazolidine?
The IUPAC name of 4-(8-indolizin-1-yl-7H-purin-2-yl)-2-(2H-isoindol-1-yl)-5-phthalazin-1-yl-5-pteridin-2-yl-4-pyridazin-3-yl-3-(triazin-4-yl)oxadiazolidine (CID 141223370) is 4-(8-indolizin-1-yl-7H-purin-2-yl)-2-(2H-isoindol-1-yl)-5-phthalazin-1-yl-5-pteridin-2-yl-4-pyridazin-3-yl-3-(triazin-4-yl)oxadiazolidine.
What is the SMILES notation for 4-(8-indolizin-1-yl-7H-purin-2-yl)-2-(2H-isoindol-1-yl)-5-phthalazin-1-yl-5-pteridin-2-yl-4-pyridazin-3-yl-3-(triazin-4-yl)oxadiazolidine?
The canonical SMILES for 4-(8-indolizin-1-yl-7H-purin-2-yl)-2-(2H-isoindol-1-yl)-5-phthalazin-1-yl-5-pteridin-2-yl-4-pyridazin-3-yl-3-(triazin-4-yl)oxadiazolidine is c1cnnc(C2(c3ncc4[nH]c(-c5ccn6ccccc56)nc4n3)N(c3ccnnn3)N(c3[nH]cc4ccccc34)OC2(c2ncc3nccnc3n2)c2nncc3ccccc23)c1.
What is the InChIKey of 4-(8-indolizin-1-yl-7H-purin-2-yl)-2-(2H-isoindol-1-yl)-5-phthalazin-1-yl-5-pteridin-2-yl-4-pyridazin-3-yl-3-(triazin-4-yl)oxadiazolidine?
The InChIKey is ZCZOAFWPALKKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27N19O/c1-3-10-28-27(9-1)23-52-59-36(28)44(42-49-24-31-38(55-42)46-19-18-45-31)43(34-13-7-16-50-57-34,41-48-25-32-39(56-41)54-37(53-32)30-15-21-61-20-6-5-12-33(30)61)62(35-14-17-51-60-58-35)63(64-44)40-29-11-4-2-8-26(29)22-47-40/h1-25,47H,(H,48,53,54,56).
What are the key properties of 4-(8-indolizin-1-yl-7H-purin-2-yl)-2-(2H-isoindol-1-yl)-5-phthalazin-1-yl-5-pteridin-2-yl-4-pyridazin-3-yl-3-(triazin-4-yl)oxadiazolidine?
4-(8-indolizin-1-yl-7H-purin-2-yl)-2-(2H-isoindol-1-yl)-5-phthalazin-1-yl-5-pteridin-2-yl-4-pyridazin-3-yl-3-(triazin-4-yl)oxadiazolidine has a molecular weight of 837.83 g/mol, XLogP of 5.47, 7 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-indolizin-1-yl-7H-purin-2-yl)-2-(2H-isoindol-1-yl)-5-phthalazin-1-yl-5-pteridin-2-yl-4-pyridazin-3-yl-3-(triazin-4-yl)oxadiazolidine is sourced from PubChem (CID 141223370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).