1-[3-[5-fluoro-4-[methyl(oxan-4-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

C24H34FN5O4 — CID 118881208

IUPAC1-[3-[5-fluoro-4-[methyl(oxan-4-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(N3CCOCC3)c(F)c(N(C)C3CCOCC3)n2)c1
InChIInChI=1S/C24H34FN5O4/c1-26-15-19(31)16-34-20-5-3-4-17(14-20)22-27-23(29(2)18-6-10-32-11-7-18)21(25)24(28-22)30-8-12-33-13-9-30/h3-5,14,18-19,26,31H,6-13,15-16H2,1-2H3
InChIKeyQYXSKWUZDHBZFK-UHFFFAOYSA-N
MW475.57 g/mol
LogP1.69
Rot. Bonds9

About 1-[3-[5-fluoro-4-[methyl(oxan-4-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

1-[3-[5-fluoro-4-[methyl(oxan-4-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 118881208) has the molecular formula C24H34FN5O4 and a molecular weight of 475.57 g/mol. Its IUPAC name is 1-[3-[5-fluoro-4-[methyl(oxan-4-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-[5-fluoro-4-[methyl(oxan-4-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID118881208
Molecular FormulaC24H34FN5O4
Molecular Weight475.57 g/mol
Exact Mass475.26
IUPAC Name1-[3-[5-fluoro-4-[methyl(oxan-4-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(N3CCOCC3)c(F)c(N(C)C3CCOCC3)n2)c1
InChIInChI=1S/C24H34FN5O4/c1-26-15-19(31)16-34-20-5-3-4-17(14-20)22-27-23(29(2)18-6-10-32-11-7-18)21(25)24(28-22)30-8-12-33-13-9-30/h3-5,14,18-19,26,31H,6-13,15-16H2,1-2H3
InChIKeyQYXSKWUZDHBZFK-UHFFFAOYSA-N
XLogP1.69
TPSA92.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-fluoro-4-[methyl(oxan-4-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[3-[5-fluoro-4-[methyl(oxan-4-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 118881208) is 1-[3-[5-fluoro-4-[methyl(oxan-4-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[3-[5-fluoro-4-[methyl(oxan-4-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[3-[5-fluoro-4-[methyl(oxan-4-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cccc(-c2nc(N3CCOCC3)c(F)c(N(C)C3CCOCC3)n2)c1.
What is the InChIKey of 1-[3-[5-fluoro-4-[methyl(oxan-4-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is QYXSKWUZDHBZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34FN5O4/c1-26-15-19(31)16-34-20-5-3-4-17(14-20)22-27-23(29(2)18-6-10-32-11-7-18)21(25)24(28-22)30-8-12-33-13-9-30/h3-5,14,18-19,26,31H,6-13,15-16H2,1-2H3.
What are the key properties of 1-[3-[5-fluoro-4-[methyl(oxan-4-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-[5-fluoro-4-[methyl(oxan-4-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 475.57 g/mol, XLogP of 1.69, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-fluoro-4-[methyl(oxan-4-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 118881208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).