5-[[8-(2,3-difluorophenyl)purin-1-yl]methyl]-3-(4-propoxyphenyl)-1,2-oxazole

C24H19F2N5O2 — CID 11698044

IUPAC5-[[8-(2,3-difluorophenyl)purin-1-yl]methyl]-3-(4-propoxyphenyl)-1,2-oxazole
SMILESCCCOc1ccc(-c2cc(Cn3cnc4nc(-c5cccc(F)c5F)nc-4c3)on2)cc1
InChIInChI=1S/C24H19F2N5O2/c1-2-10-32-16-8-6-15(7-9-16)20-11-17(33-30-20)12-31-13-21-24(27-14-31)29-23(28-21)18-4-3-5-19(25)22(18)26/h3-9,11,13-14H,2,10,12H2,1H3
InChIKeyYPZQTOGQKVMQIE-UHFFFAOYSA-N
MW447.45 g/mol
LogP5.22
Rot. Bonds7

About 5-[[8-(2,3-difluorophenyl)purin-1-yl]methyl]-3-(4-propoxyphenyl)-1,2-oxazole

5-[[8-(2,3-difluorophenyl)purin-1-yl]methyl]-3-(4-propoxyphenyl)-1,2-oxazole (PubChem CID 11698044) has the molecular formula C24H19F2N5O2 and a molecular weight of 447.45 g/mol. Its IUPAC name is 5-[[8-(2,3-difluorophenyl)purin-1-yl]methyl]-3-(4-propoxyphenyl)-1,2-oxazole.

Molecular Properties

Compound Name5-[[8-(2,3-difluorophenyl)purin-1-yl]methyl]-3-(4-propoxyphenyl)-1,2-oxazole
PubChem CID11698044
Molecular FormulaC24H19F2N5O2
Molecular Weight447.45 g/mol
Exact Mass447.15
IUPAC Name5-[[8-(2,3-difluorophenyl)purin-1-yl]methyl]-3-(4-propoxyphenyl)-1,2-oxazole
SMILESCCCOc1ccc(-c2cc(Cn3cnc4nc(-c5cccc(F)c5F)nc-4c3)on2)cc1
InChIInChI=1S/C24H19F2N5O2/c1-2-10-32-16-8-6-15(7-9-16)20-11-17(33-30-20)12-31-13-21-24(27-14-31)29-23(28-21)18-4-3-5-19(25)22(18)26/h3-9,11,13-14H,2,10,12H2,1H3
InChIKeyYPZQTOGQKVMQIE-UHFFFAOYSA-N
XLogP5.22
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.45
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

PF-Cbp1
CID 119081417
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CID 16099848
N-(3-{[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-1H-imidazo[4,5-c]pyridin-6-yl]oxy}phenyl)benzamide
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CID 121237855
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CID 137319664
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CID 44529205
2-(2,3-Difluorophenyl)-5-[[3-[2-(trifluoromethyl)-4-propoxyphenyl]isoxazole-5-yl]methyl]-5H-imidazo[4,5-d]pyridazine
CID 46700886
6-(4-(2-(1-((3,5-Dimethylisoxazol-4-yl)methyl)piperidin-4-yl)ethoxy)-3-(trifluoromethyl)phenyl)-1-methyl-1h-imidazo[4,5-c]pyridine-4-carbonitrile
CID 46842581
methyl [2-(2,3-difluorophenyl)-5H-imidazo[4,5-d]pyridazin-5-yl]{3-[4-(propyloxy)-2-(trifluoromethyl)phenyl]-5-isoxazolyl}acetate
CID 50995010
3-hydroxypropyl [2-(2,3-difluorophenyl)-5H-imidazo[4,5-d]pyridazin-5-yl]{3-[4-(propyloxy)-2-(trifluoromethyl)phenyl]-5-isoxazolyl}acetate
CID 50995193

Frequently Asked Questions

What is the IUPAC name of 5-[[8-(2,3-difluorophenyl)purin-1-yl]methyl]-3-(4-propoxyphenyl)-1,2-oxazole?
The IUPAC name of 5-[[8-(2,3-difluorophenyl)purin-1-yl]methyl]-3-(4-propoxyphenyl)-1,2-oxazole (CID 11698044) is 5-[[8-(2,3-difluorophenyl)purin-1-yl]methyl]-3-(4-propoxyphenyl)-1,2-oxazole.
What is the SMILES notation for 5-[[8-(2,3-difluorophenyl)purin-1-yl]methyl]-3-(4-propoxyphenyl)-1,2-oxazole?
The canonical SMILES for 5-[[8-(2,3-difluorophenyl)purin-1-yl]methyl]-3-(4-propoxyphenyl)-1,2-oxazole is CCCOc1ccc(-c2cc(Cn3cnc4nc(-c5cccc(F)c5F)nc-4c3)on2)cc1.
What is the InChIKey of 5-[[8-(2,3-difluorophenyl)purin-1-yl]methyl]-3-(4-propoxyphenyl)-1,2-oxazole?
The InChIKey is YPZQTOGQKVMQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2N5O2/c1-2-10-32-16-8-6-15(7-9-16)20-11-17(33-30-20)12-31-13-21-24(27-14-31)29-23(28-21)18-4-3-5-19(25)22(18)26/h3-9,11,13-14H,2,10,12H2,1H3.
What are the key properties of 5-[[8-(2,3-difluorophenyl)purin-1-yl]methyl]-3-(4-propoxyphenyl)-1,2-oxazole?
5-[[8-(2,3-difluorophenyl)purin-1-yl]methyl]-3-(4-propoxyphenyl)-1,2-oxazole has a molecular weight of 447.45 g/mol, XLogP of 5.22, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[8-(2,3-difluorophenyl)purin-1-yl]methyl]-3-(4-propoxyphenyl)-1,2-oxazole is sourced from PubChem (CID 11698044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).