(3S,4S)-9-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol

C18H27FN4O4 — CID 164689559

IUPAC(3S,4S)-9-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
SMILESC[C@]1(O)CC2(CCN(c3ncc(F)c(N4CCOCC4)n3)CC2)OC[C@@H]1O
InChIInChI=1S/C18H27FN4O4/c1-17(25)12-18(27-11-14(17)24)2-4-23(5-3-18)16-20-10-13(19)15(21-16)22-6-8-26-9-7-22/h10,14,24-25H,2-9,11-12H2,1H3/t14-,17-/m0/s1
InChIKeyOUFXOELKSVDGAH-YOEHRIQHSA-N
MW382.44 g/mol
LogP0.32
Rot. Bonds2

About (3S,4S)-9-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol

(3S,4S)-9-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol (PubChem CID 164689559) has the molecular formula C18H27FN4O4 and a molecular weight of 382.44 g/mol. Its IUPAC name is (3S,4S)-9-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol.

Molecular Properties

Compound Name(3S,4S)-9-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
PubChem CID164689559
Molecular FormulaC18H27FN4O4
Molecular Weight382.44 g/mol
Exact Mass382.20
IUPAC Name(3S,4S)-9-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
SMILESC[C@]1(O)CC2(CCN(c3ncc(F)c(N4CCOCC4)n3)CC2)OC[C@@H]1O
InChIInChI=1S/C18H27FN4O4/c1-17(25)12-18(27-11-14(17)24)2-4-23(5-3-18)16-20-10-13(19)15(21-16)22-6-8-26-9-7-22/h10,14,24-25H,2-9,11-12H2,1H3/t14-,17-/m0/s1
InChIKeyOUFXOELKSVDGAH-YOEHRIQHSA-N
XLogP0.32
TPSA91.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3S,4S)-9-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol with MolForge

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Launch Full Analysis

Related Compounds

9-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecane
CID 138382783
4-(5-fluoro-2-piperidin-1-ylpyrimidin-4-yl)morpholine
CID 3631524
(3aR,7aR)-2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137336353
(3S,4S)-4-methyl-9-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 135108995
(3R)-3-ethyl-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)piperidine-3-carboxylic acid
CID 97120952
9-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 138808960
1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-N-methylpyrrolidine-3-carboxamide
CID 50962192
(3R,4R)-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-propylpyrrolidine-3-carboxylic acid
CID 164640878
(3R)-8-(5-fluoropyrimidin-2-yl)-3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decane
CID 97385579
(3S,4S)-1-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-3,4-dimethylpyrrolidin-3-ol
CID 133123745
(3S,4R)-4-cyclopropyl-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-N,N-dimethylpyrrolidin-3-amine
CID 133129772
(3R,4R)-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
CID 135087867

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-9-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol?
The IUPAC name of (3S,4S)-9-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol (CID 164689559) is (3S,4S)-9-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol.
What is the SMILES notation for (3S,4S)-9-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol?
The canonical SMILES for (3S,4S)-9-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol is C[C@]1(O)CC2(CCN(c3ncc(F)c(N4CCOCC4)n3)CC2)OC[C@@H]1O.
What is the InChIKey of (3S,4S)-9-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol?
The InChIKey is OUFXOELKSVDGAH-YOEHRIQHSA-N. The full InChI is InChI=1S/C18H27FN4O4/c1-17(25)12-18(27-11-14(17)24)2-4-23(5-3-18)16-20-10-13(19)15(21-16)22-6-8-26-9-7-22/h10,14,24-25H,2-9,11-12H2,1H3/t14-,17-/m0/s1.
What are the key properties of (3S,4S)-9-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol?
(3S,4S)-9-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol has a molecular weight of 382.44 g/mol, XLogP of 0.32, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-9-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol is sourced from PubChem (CID 164689559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).