3-[[5-fluoro-2-[3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenol

C25H19FN6O3 — CID 11634187

IUPAC3-[[5-fluoro-2-[3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenol
SMILESOc1cccc(Nc2nc(Nc3cccc(OCc4nc(-c5ccccc5)no4)c3)ncc2F)c1
InChIInChI=1S/C25H19FN6O3/c26-21-14-27-25(31-24(21)28-17-8-4-10-19(33)12-17)29-18-9-5-11-20(13-18)34-15-22-30-23(32-35-22)16-6-2-1-3-7-16/h1-14,33H,15H2,(H2,27,28,29,31)
InChIKeyNAVHWZWJEOHMHH-UHFFFAOYSA-N
MW470.46 g/mol
LogP5.44
Rot. Bonds8

About 3-[[5-fluoro-2-[3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenol

3-[[5-fluoro-2-[3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenol (PubChem CID 11634187) has the molecular formula C25H19FN6O3 and a molecular weight of 470.46 g/mol. Its IUPAC name is 3-[[5-fluoro-2-[3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenol.

Molecular Properties

Compound Name3-[[5-fluoro-2-[3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenol
PubChem CID11634187
Molecular FormulaC25H19FN6O3
Molecular Weight470.46 g/mol
Exact Mass470.15
IUPAC Name3-[[5-fluoro-2-[3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenol
SMILESOc1cccc(Nc2nc(Nc3cccc(OCc4nc(-c5ccccc5)no4)c3)ncc2F)c1
InChIInChI=1S/C25H19FN6O3/c26-21-14-27-25(31-24(21)28-17-8-4-10-19(33)12-17)29-18-9-5-11-20(13-18)34-15-22-30-23(32-35-22)16-6-2-1-3-7-16/h1-14,33H,15H2,(H2,27,28,29,31)
InChIKeyNAVHWZWJEOHMHH-UHFFFAOYSA-N
XLogP5.44
TPSA118.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.46
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

5-fluoro-2-N,4-N-bis(3-phenylphenyl)pyrimidine-2,4-diamine
CID 66759549
3-[[5-fluoro-4-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]anilino]pyrimidin-2-yl]amino]benzonitrile
CID 66939183
3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]-N-methylbenzamide
CID 22060808
3-[[5-fluoro-2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]phenol
CID 22060886
[4-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenoxy]methyl N-methylcarbamate
CID 174489135
5-[(3-chlorophenoxy)methyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 6461755
2-N,4-N-bis(3-aminophenyl)-5-fluoropyrimidine-2,4-diamine;hydron
CID 69247498
tert-butyl N-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]carbamate
CID 155926735
3-[[5-fluoro-2-[[2-(hydroxymethyl)-1H-indol-5-yl]amino]pyrimidin-4-yl]amino]phenol
CID 22060324
3-[[2-(2H-1,4-benzoxazin-7-ylamino)-5-fluoropyrimidin-4-yl]amino]phenol
CID 66759945
3-[5-(anilinomethyl)-1,2,4-oxadiazol-3-yl]phenol
CID 103832480
ethyl 2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]iminoacetate
CID 22061087

Frequently Asked Questions

What is the IUPAC name of 3-[[5-fluoro-2-[3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenol?
The IUPAC name of 3-[[5-fluoro-2-[3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenol (CID 11634187) is 3-[[5-fluoro-2-[3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenol.
What is the SMILES notation for 3-[[5-fluoro-2-[3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenol?
The canonical SMILES for 3-[[5-fluoro-2-[3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenol is Oc1cccc(Nc2nc(Nc3cccc(OCc4nc(-c5ccccc5)no4)c3)ncc2F)c1.
What is the InChIKey of 3-[[5-fluoro-2-[3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenol?
The InChIKey is NAVHWZWJEOHMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN6O3/c26-21-14-27-25(31-24(21)28-17-8-4-10-19(33)12-17)29-18-9-5-11-20(13-18)34-15-22-30-23(32-35-22)16-6-2-1-3-7-16/h1-14,33H,15H2,(H2,27,28,29,31).
What are the key properties of 3-[[5-fluoro-2-[3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenol?
3-[[5-fluoro-2-[3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenol has a molecular weight of 470.46 g/mol, XLogP of 5.44, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-fluoro-2-[3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenol is sourced from PubChem (CID 11634187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).