3-[2-fluoro-5-[[4-[4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenoxy]propane-1,2-diol

C24H26FN3O5 — CID 141304779

IUPAC3-[2-fluoro-5-[[4-[4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenoxy]propane-1,2-diol
SMILESOCC(O)COc1cc(Nc2nccc(-c3ccc(OC4CCOCC4)cc3)n2)ccc1F
InChIInChI=1S/C24H26FN3O5/c25-21-6-3-17(13-23(21)32-15-18(30)14-29)27-24-26-10-7-22(28-24)16-1-4-19(5-2-16)33-20-8-11-31-12-9-20/h1-7,10,13,18,20,29-30H,8-9,11-12,14-15H2,(H,26,27,28)
InChIKeyRTDYFEJPGNHZSU-UHFFFAOYSA-N
MW455.49 g/mol
LogP3.32
Rot. Bonds9

About 3-[2-fluoro-5-[[4-[4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenoxy]propane-1,2-diol

3-[2-fluoro-5-[[4-[4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenoxy]propane-1,2-diol (PubChem CID 141304779) has the molecular formula C24H26FN3O5 and a molecular weight of 455.49 g/mol. Its IUPAC name is 3-[2-fluoro-5-[[4-[4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenoxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[2-fluoro-5-[[4-[4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenoxy]propane-1,2-diol
PubChem CID141304779
Molecular FormulaC24H26FN3O5
Molecular Weight455.49 g/mol
Exact Mass455.19
IUPAC Name3-[2-fluoro-5-[[4-[4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenoxy]propane-1,2-diol
SMILESOCC(O)COc1cc(Nc2nccc(-c3ccc(OC4CCOCC4)cc3)n2)ccc1F
InChIInChI=1S/C24H26FN3O5/c25-21-6-3-17(13-23(21)32-15-18(30)14-29)27-24-26-10-7-22(28-24)16-1-4-19(5-2-16)33-20-8-11-31-12-9-20/h1-7,10,13,18,20,29-30H,8-9,11-12,14-15H2,(H,26,27,28)
InChIKeyRTDYFEJPGNHZSU-UHFFFAOYSA-N
XLogP3.32
TPSA105.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[2-fluoro-5-[[4-[4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenoxy]propane-1,2-diol with MolForge

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Related Compounds

N-(3-cyclopropyl-4-morpholin-4-ylphenyl)-4-[4-(oxan-4-yloxy)phenyl]pyrimidin-2-amine
CID 141304810
N-[4-(imidazol-1-ylmethyl)phenyl]-4-[4-(oxan-4-yloxy)phenyl]pyrimidin-2-amine
CID 141304812
5-[2-[4-fluoro-3-(2-piperazin-1-ylethoxy)anilino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 67114649
4-[4-(oxan-4-yloxy)phenyl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-2-amine
CID 141304808
N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-[4-(oxan-4-yloxy)phenyl]pyrimidin-2-amine
CID 141304825
4-[4-(cyclopropylmethoxy)phenyl]-N-[3-[2-(diethylamino)ethoxy]-4-fluorophenyl]pyrimidin-2-amine
CID 141304819
5-[2-(4-aminoanilino)pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 67114718
5-[2-[(2-morpholin-4-yl-4-pyridinyl)amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 66571150
2-(oxan-4-yloxy)-5-[2-(pyridin-4-ylamino)pyrimidin-4-yl]benzonitrile
CID 66571025
4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]-2-methoxybenzamide
CID 67114623
1-[[5-[[4-[4-(2-aminoethoxy)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]methyl]piperidine-4-carboxylic acid
CID 58102648
N-[[4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]methyl]methanesulfonamide
CID 67115599

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-5-[[4-[4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenoxy]propane-1,2-diol?
The IUPAC name of 3-[2-fluoro-5-[[4-[4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenoxy]propane-1,2-diol (CID 141304779) is 3-[2-fluoro-5-[[4-[4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenoxy]propane-1,2-diol.
What is the SMILES notation for 3-[2-fluoro-5-[[4-[4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenoxy]propane-1,2-diol?
The canonical SMILES for 3-[2-fluoro-5-[[4-[4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenoxy]propane-1,2-diol is OCC(O)COc1cc(Nc2nccc(-c3ccc(OC4CCOCC4)cc3)n2)ccc1F.
What is the InChIKey of 3-[2-fluoro-5-[[4-[4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenoxy]propane-1,2-diol?
The InChIKey is RTDYFEJPGNHZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O5/c25-21-6-3-17(13-23(21)32-15-18(30)14-29)27-24-26-10-7-22(28-24)16-1-4-19(5-2-16)33-20-8-11-31-12-9-20/h1-7,10,13,18,20,29-30H,8-9,11-12,14-15H2,(H,26,27,28).
What are the key properties of 3-[2-fluoro-5-[[4-[4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenoxy]propane-1,2-diol?
3-[2-fluoro-5-[[4-[4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenoxy]propane-1,2-diol has a molecular weight of 455.49 g/mol, XLogP of 3.32, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-5-[[4-[4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenoxy]propane-1,2-diol is sourced from PubChem (CID 141304779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).