3-[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-fluorophenyl]-5-[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)phenyl]-1,2,4-oxadiazole

C30H25FN6O3 — CID 177181033

IUPAC3-[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-fluorophenyl]-5-[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)phenyl]-1,2,4-oxadiazole
SMILESCOc1ncnc(C2CC2)c1-c1ccc(-c2nc(-c3ccc(-c4c(OC)ncnc4C4CC4)cc3F)no2)cc1
InChIInChI=1S/C30H25FN6O3/c1-38-29-23(25(17-5-6-17)32-14-34-29)16-3-9-19(10-4-16)28-36-27(37-40-28)21-12-11-20(13-22(21)31)24-26(18-7-8-18)33-15-35-30(24)39-2/h3-4,9-15,17-18H,5-8H2,1-2H3
InChIKeyCAFFTNKUNSXWMD-UHFFFAOYSA-N
MW536.57 g/mol
LogP6.23
Rot. Bonds8

About 3-[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-fluorophenyl]-5-[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)phenyl]-1,2,4-oxadiazole

3-[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-fluorophenyl]-5-[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)phenyl]-1,2,4-oxadiazole (PubChem CID 177181033) has the molecular formula C30H25FN6O3 and a molecular weight of 536.57 g/mol. Its IUPAC name is 3-[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-fluorophenyl]-5-[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-fluorophenyl]-5-[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)phenyl]-1,2,4-oxadiazole
PubChem CID177181033
Molecular FormulaC30H25FN6O3
Molecular Weight536.57 g/mol
Exact Mass536.20
IUPAC Name3-[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-fluorophenyl]-5-[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)phenyl]-1,2,4-oxadiazole
SMILESCOc1ncnc(C2CC2)c1-c1ccc(-c2nc(-c3ccc(-c4c(OC)ncnc4C4CC4)cc3F)no2)cc1
InChIInChI=1S/C30H25FN6O3/c1-38-29-23(25(17-5-6-17)32-14-34-29)16-3-9-19(10-4-16)28-36-27(37-40-28)21-12-11-20(13-22(21)31)24-26(18-7-8-18)33-15-35-30(24)39-2/h3-4,9-15,17-18H,5-8H2,1-2H3
InChIKeyCAFFTNKUNSXWMD-UHFFFAOYSA-N
XLogP6.23
TPSA108.94 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.57
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-fluorophenyl]-5-[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)phenyl]-1,2,4-oxadiazole with MolForge

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Related Compounds

5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-methylspiro[2H-indole-3,1'-cyclopropane]
CID 134549140
3-(2,6-difluorophenyl)-5-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 3620161
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-(difluoromethyl)-4-methylsulfanylpyrimidine
CID 172586320
6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]-3-fluorophenyl]methoxy]-2-methylpyrazolo[3,4-d]pyrimidine
CID 172584283
5-(4-fluorophenyl)-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 102429088
3-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 11290188
4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-(trifluoromethyl)-1,3,5-triazin-2-amine
CID 177165344
6-cyclopropyl-5-(4-fluoro-3-methylphenyl)-N-methylpyrimidin-4-amine
CID 177181270
3-fluoro-4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenol
CID 167906493
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrido[2,3-d]pyrimidin-7-one
CID 170707740
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrrolo[2,1-f][1,2,4]triazine
CID 172584012
3-[2-methoxy-6-(4-methoxyphenyl)-3-pyridinyl]-5-phenyl-1,2,4-oxadiazole
CID 664083

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-fluorophenyl]-5-[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-fluorophenyl]-5-[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)phenyl]-1,2,4-oxadiazole (CID 177181033) is 3-[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-fluorophenyl]-5-[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-fluorophenyl]-5-[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-fluorophenyl]-5-[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)phenyl]-1,2,4-oxadiazole is COc1ncnc(C2CC2)c1-c1ccc(-c2nc(-c3ccc(-c4c(OC)ncnc4C4CC4)cc3F)no2)cc1.
What is the InChIKey of 3-[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-fluorophenyl]-5-[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)phenyl]-1,2,4-oxadiazole?
The InChIKey is CAFFTNKUNSXWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN6O3/c1-38-29-23(25(17-5-6-17)32-14-34-29)16-3-9-19(10-4-16)28-36-27(37-40-28)21-12-11-20(13-22(21)31)24-26(18-7-8-18)33-15-35-30(24)39-2/h3-4,9-15,17-18H,5-8H2,1-2H3.
What are the key properties of 3-[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-fluorophenyl]-5-[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)phenyl]-1,2,4-oxadiazole?
3-[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-fluorophenyl]-5-[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)phenyl]-1,2,4-oxadiazole has a molecular weight of 536.57 g/mol, XLogP of 6.23, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-fluorophenyl]-5-[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 177181033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).