[(2S,4S)-4-fluoro-1-[6-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol

C14H20F2N4O2 — CID 128979662

IUPAC[(2S,4S)-4-fluoro-1-[6-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
SMILESOC[C@@H]1C[C@H](F)CN1c1cc(N2C[C@@H](F)C[C@H]2CO)ncn1
InChIInChI=1S/C14H20F2N4O2/c15-9-1-11(6-21)19(4-9)13-3-14(18-8-17-13)20-5-10(16)2-12(20)7-22/h3,8-12,21-22H,1-2,4-7H2/t9-,10-,11-,12-/m0/s1
InChIKeyLTLYHHNELASIAK-BJDJZHNGSA-N
MW314.34 g/mol
LogP0.29
Rot. Bonds4

About [(2S,4S)-4-fluoro-1-[6-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol

[(2S,4S)-4-fluoro-1-[6-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol (PubChem CID 128979662) has the molecular formula C14H20F2N4O2 and a molecular weight of 314.34 g/mol. Its IUPAC name is [(2S,4S)-4-fluoro-1-[6-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S,4S)-4-fluoro-1-[6-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
PubChem CID128979662
Molecular FormulaC14H20F2N4O2
Molecular Weight314.34 g/mol
Exact Mass314.16
IUPAC Name[(2S,4S)-4-fluoro-1-[6-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
SMILESOC[C@@H]1C[C@H](F)CN1c1cc(N2C[C@@H](F)C[C@H]2CO)ncn1
InChIInChI=1S/C14H20F2N4O2/c15-9-1-11(6-21)19(4-9)13-3-14(18-8-17-13)20-5-10(16)2-12(20)7-22/h3,8-12,21-22H,1-2,4-7H2/t9-,10-,11-,12-/m0/s1
InChIKeyLTLYHHNELASIAK-BJDJZHNGSA-N
XLogP0.29
TPSA72.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2S,4S)-4-fluoro-1-[6-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol with MolForge

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Related Compounds

4-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]pyridine-2-carboxamide
CID 154736957
[(2S,4S)-1-(9-ethylpurin-6-yl)-4-fluoropyrrolidin-2-yl]methanol
CID 128979586
(3S,5S)-1-(6-benzylsulfanylpyrimidin-4-yl)-5-(hydroxymethyl)pyrrolidin-3-ol
CID 125422198
1-[(2S,4R)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]-N-methylmethanamine
CID 124710405
[(2S,4S)-1-[(3,5-dimethoxyphenyl)methyl]-4-fluoropyrrolidin-2-yl]methanol
CID 128983256
[(2S)-1-(6-thiomorpholin-4-ylpyrimidin-4-yl)pyrrolidin-2-yl]methanol
CID 95763979
[(2R)-1-[6-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 100838350
4-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-1,1-dimethylfuro[3,4-c]pyridin-3-one
CID 128979585
[5-[[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl-methylamino]methyl]furan-2-yl]methanol
CID 128991059
(3S)-1-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]piperidine-3-carboxamide
CID 95763836
[1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 80795011
[(2S)-1-[6-[(3S)-3-(3-fluorophenyl)pyrrolidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 100843210

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-fluoro-1-[6-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S,4S)-4-fluoro-1-[6-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol (CID 128979662) is [(2S,4S)-4-fluoro-1-[6-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S,4S)-4-fluoro-1-[6-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S,4S)-4-fluoro-1-[6-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol is OC[C@@H]1C[C@H](F)CN1c1cc(N2C[C@@H](F)C[C@H]2CO)ncn1.
What is the InChIKey of [(2S,4S)-4-fluoro-1-[6-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?
The InChIKey is LTLYHHNELASIAK-BJDJZHNGSA-N. The full InChI is InChI=1S/C14H20F2N4O2/c15-9-1-11(6-21)19(4-9)13-3-14(18-8-17-13)20-5-10(16)2-12(20)7-22/h3,8-12,21-22H,1-2,4-7H2/t9-,10-,11-,12-/m0/s1.
What are the key properties of [(2S,4S)-4-fluoro-1-[6-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?
[(2S,4S)-4-fluoro-1-[6-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol has a molecular weight of 314.34 g/mol, XLogP of 0.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-fluoro-1-[6-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 128979662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).