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

C41H24N14O — CID 141204913

IUPAC3-[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
SMILESc1ccc(-c2c(-c3cccnn3)c(-c3ncccn3)c3c(c2-c2ccon2)C(c2ncc4[nH]cnc4n2)C(c2n[nH]c4ccccc24)=C3c2cnccn2)nc1
InChIInChI=1S/C41H24N14O/c1-2-8-23-22(7-1)38(54-53-23)35-32(27-19-42-16-17-44-27)34-33(37(35)41-47-20-28-39(51-41)49-21-48-28)31(26-11-18-56-55-26)29(24-9-3-4-12-43-24)30(25-10-5-15-50-52-25)36(34)40-45-13-6-14-46-40/h1-21,37H,(H,53,54)(H,47,48,49,51)
InChIKeyYWKBHWHBFAUVKZ-UHFFFAOYSA-N
MW728.74 g/mol
LogP6.75
Rot. Bonds7

About 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

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 (PubChem CID 141204913) has the molecular formula C41H24N14O and a molecular weight of 728.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID141204913
Molecular FormulaC41H24N14O
Molecular Weight728.74 g/mol
Exact Mass728.23
IUPAC Name3-[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
SMILESc1ccc(-c2c(-c3cccnn3)c(-c3ncccn3)c3c(c2-c2ccon2)C(c2ncc4[nH]cnc4n2)C(c2n[nH]c4ccccc24)=C3c2cnccn2)nc1
InChIInChI=1S/C41H24N14O/c1-2-8-23-22(7-1)38(54-53-23)35-32(27-19-42-16-17-44-27)34-33(37(35)41-47-20-28-39(51-41)49-21-48-28)31(26-11-18-56-55-26)29(24-9-3-4-12-43-24)30(25-10-5-15-50-52-25)36(34)40-45-13-6-14-46-40/h1-21,37H,(H,53,54)(H,47,48,49,51)
InChIKeyYWKBHWHBFAUVKZ-UHFFFAOYSA-N
XLogP6.75
TPSA199.40 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500728.74
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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Related Compounds

5-[3-(2,4-Bis-trifluoromethyl-phenyl)-isoxazol-5-ylmethyl]-2-(1H-indol-4-yl)-5H-imidazo[4,5-d]pyridazine
CID 25204049
5-[3-(2,4-Bis-trifluoromethyl-phenyl)-isoxazol-5-ylmethyl]-2-(1H-indol-5-yl)-5H-imidazo[4,5-d]pyridazine
CID 25204190
5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-[4-pyridin-4-yl-2-(trifluoromethyl)phenyl]-1,2-oxazole
CID 90732359
5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-[4-(1H-pyrazol-4-yl)-2-(trifluoromethyl)phenyl]-1,2-oxazole
CID 90807756
5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-[4-(1H-pyrrol-3-yl)-2-(trifluoromethyl)phenyl]-1,2-oxazole
CID 91522587
5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-[4-pyridin-3-yl-2-(trifluoromethyl)phenyl]-1,2-oxazole
CID 91594541
5-fluoro-N-[[2-fluoro-4-[2-[1-[[7-[3-fluoro-4-[[(5-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)amino]methyl]phenyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-5-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2-benzoxazol-3-amine
CID 171803391
US20240109900, Example 127
CID 164850809
US20240109900, Example 26
CID 164851024
US20240109900, Example 21
CID 164851065
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-indolizin-1-yl-5-pyrazin-2-yl-7-(1H-pyrazol-3-yl)-3-pyridazin-3-yl-6-pyridin-2-yl-4-pyrimidin-2-ylindol-1-yl]-1,2-oxazole
CID 141088930

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2c(-c3cccnn3)c(-c3ncccn3)c3c(c2-c2ccon2)C(c2ncc4[nH]cnc4n2)C(c2n[nH]c4ccccc24)=C3c2cnccn2)nc1.
What is the InChIKey of 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?
The InChIKey is YWKBHWHBFAUVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H24N14O/c1-2-8-23-22(7-1)38(54-53-23)35-32(27-19-42-16-17-44-27)34-33(37(35)41-47-20-28-39(51-41)49-21-48-28)31(26-11-18-56-55-26)29(24-9-3-4-12-43-24)30(25-10-5-15-50-52-25)36(34)40-45-13-6-14-46-40/h1-21,37H,(H,53,54)(H,47,48,49,51).
What are the key properties of 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?
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 has a molecular weight of 728.74 g/mol, XLogP of 6.75, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 141204913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).