[(3S,5R)-5-[(dimethylamino)methyl]-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)piperidin-3-yl]methanol

C17H28FN5O2 — CID 72849221

IUPAC[(3S,5R)-5-[(dimethylamino)methyl]-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)piperidin-3-yl]methanol
SMILESCN(C)C[C@H]1C[C@H](CO)CN(c2ncc(F)c(N3CCOCC3)n2)C1
InChIInChI=1S/C17H28FN5O2/c1-21(2)9-13-7-14(12-24)11-23(10-13)17-19-8-15(18)16(20-17)22-3-5-25-6-4-22/h8,13-14,24H,3-7,9-12H2,1-2H3/t13-,14+/m1/s1
InChIKeyDKJZCBBOVQDKBR-KGLIPLIRSA-N
MW353.44 g/mol
LogP0.45
Rot. Bonds5

About [(3S,5R)-5-[(dimethylamino)methyl]-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)piperidin-3-yl]methanol

[(3S,5R)-5-[(dimethylamino)methyl]-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)piperidin-3-yl]methanol (PubChem CID 72849221) has the molecular formula C17H28FN5O2 and a molecular weight of 353.44 g/mol. Its IUPAC name is [(3S,5R)-5-[(dimethylamino)methyl]-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)piperidin-3-yl]methanol.

Molecular Properties

Compound Name[(3S,5R)-5-[(dimethylamino)methyl]-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)piperidin-3-yl]methanol
PubChem CID72849221
Molecular FormulaC17H28FN5O2
Molecular Weight353.44 g/mol
Exact Mass353.22
IUPAC Name[(3S,5R)-5-[(dimethylamino)methyl]-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)piperidin-3-yl]methanol
SMILESCN(C)C[C@H]1C[C@H](CO)CN(c2ncc(F)c(N3CCOCC3)n2)C1
InChIInChI=1S/C17H28FN5O2/c1-21(2)9-13-7-14(12-24)11-23(10-13)17-19-8-15(18)16(20-17)22-3-5-25-6-4-22/h8,13-14,24H,3-7,9-12H2,1-2H3/t13-,14+/m1/s1
InChIKeyDKJZCBBOVQDKBR-KGLIPLIRSA-N
XLogP0.45
TPSA64.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(3S,5R)-5-[(dimethylamino)methyl]-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)piperidin-3-yl]methanol with MolForge

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Related Compounds

4-(5-Fluoro-2-morpholin-4-ylpyrimidin-4-yl)morpholine
CID 616971
[(3S*,5R*)-1-(5-methoxy-2-pyrimidinyl)-5-(4-morpholinylmethyl)-3-piperidinyl]methanol
CID 72852730
[(3R*,5R*)-1-(5-methoxy-2-pyrimidinyl)-5-(4-morpholinylmethyl)-3-piperidinyl]methanol
CID 72876925
[(3R*,5R*)-1-(5-isopropyl-2-pyrimidinyl)-5-(4-morpholinylmethyl)-3-piperidinyl]methanol
CID 72900659
(3-(Cyclopropylmethyl)-1-{[2-(4-morpholinyl)-5-pyrimidinyl]methyl}-3-piperidinyl)methanol
CID 72907270
[1-[5-Fluoro-4-(1-pyrrolidinyl)-2-pyrimidinyl]-3-(2-methoxyethyl)-3-piperidinyl]methanol
CID 72916904
2-[8-(5-Fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanol
CID 118743010
[(3S*,5R*)-1-[6-(dimethylamino)-4-pyrimidinyl]-5-(4-morpholinylmethyl)-3-piperidinyl]methanol
CID 72850884
Ethyl 1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)piperidine-4-carboxylate
CID 50953683
2-(5-Fluoro-4-morpholin-4-ylpyrimidin-2-yl)-8-methyl-2,8-diazaspiro[4.5]decane
CID 50979248
(3R*,4R*)-1-[5-fluoro-4-(methylamino)-2-pyrimidinyl]-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol
CID 72838588
[1-(5-Fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-3-yl]methanol
CID 78085923

Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-5-[(dimethylamino)methyl]-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)piperidin-3-yl]methanol?
The IUPAC name of [(3S,5R)-5-[(dimethylamino)methyl]-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)piperidin-3-yl]methanol (CID 72849221) is [(3S,5R)-5-[(dimethylamino)methyl]-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)piperidin-3-yl]methanol.
What is the SMILES notation for [(3S,5R)-5-[(dimethylamino)methyl]-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)piperidin-3-yl]methanol?
The canonical SMILES for [(3S,5R)-5-[(dimethylamino)methyl]-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)piperidin-3-yl]methanol is CN(C)C[C@H]1C[C@H](CO)CN(c2ncc(F)c(N3CCOCC3)n2)C1.
What is the InChIKey of [(3S,5R)-5-[(dimethylamino)methyl]-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)piperidin-3-yl]methanol?
The InChIKey is DKJZCBBOVQDKBR-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H28FN5O2/c1-21(2)9-13-7-14(12-24)11-23(10-13)17-19-8-15(18)16(20-17)22-3-5-25-6-4-22/h8,13-14,24H,3-7,9-12H2,1-2H3/t13-,14+/m1/s1.
What are the key properties of [(3S,5R)-5-[(dimethylamino)methyl]-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)piperidin-3-yl]methanol?
[(3S,5R)-5-[(dimethylamino)methyl]-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)piperidin-3-yl]methanol has a molecular weight of 353.44 g/mol, XLogP of 0.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-5-[(dimethylamino)methyl]-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)piperidin-3-yl]methanol is sourced from PubChem (CID 72849221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).