(2S,3S,4R,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol

C21H28FN5O3 — CID 28961606

IUPAC(2S,3S,4R,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol
SMILESOC[C@@H]1O[C@H](CNCc2ccc(F)cc2)[C@H](N2CCN(c3ncccn3)CC2)[C@@H]1O
InChIInChI=1S/C21H28FN5O3/c22-16-4-2-15(3-5-16)12-23-13-17-19(20(29)18(14-28)30-17)26-8-10-27(11-9-26)21-24-6-1-7-25-21/h1-7,17-20,23,28-29H,8-14H2/t17-,18+,19+,20-/m1/s1
InChIKeyNBFGFWYIYNIMFP-FUMNGEBKSA-N
MW417.49 g/mol
LogP0.02
Rot. Bonds7

About (2S,3S,4R,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol

(2S,3S,4R,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol (PubChem CID 28961606) has the molecular formula C21H28FN5O3 and a molecular weight of 417.49 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol
PubChem CID28961606
Molecular FormulaC21H28FN5O3
Molecular Weight417.49 g/mol
Exact Mass417.22
IUPAC Name(2S,3S,4R,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol
SMILESOC[C@@H]1O[C@H](CNCc2ccc(F)cc2)[C@H](N2CCN(c3ncccn3)CC2)[C@@H]1O
InChIInChI=1S/C21H28FN5O3/c22-16-4-2-15(3-5-16)12-23-13-17-19(20(29)18(14-28)30-17)26-8-10-27(11-9-26)21-24-6-1-7-25-21/h1-7,17-20,23,28-29H,8-14H2/t17-,18+,19+,20-/m1/s1
InChIKeyNBFGFWYIYNIMFP-FUMNGEBKSA-N
XLogP0.02
TPSA93.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol?
The IUPAC name of (2S,3S,4R,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol (CID 28961606) is (2S,3S,4R,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol.
What is the SMILES notation for (2S,3S,4R,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol?
The canonical SMILES for (2S,3S,4R,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol is OC[C@@H]1O[C@H](CNCc2ccc(F)cc2)[C@H](N2CCN(c3ncccn3)CC2)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol?
The InChIKey is NBFGFWYIYNIMFP-FUMNGEBKSA-N. The full InChI is InChI=1S/C21H28FN5O3/c22-16-4-2-15(3-5-16)12-23-13-17-19(20(29)18(14-28)30-17)26-8-10-27(11-9-26)21-24-6-1-7-25-21/h1-7,17-20,23,28-29H,8-14H2/t17-,18+,19+,20-/m1/s1.
What are the key properties of (2S,3S,4R,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol?
(2S,3S,4R,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol has a molecular weight of 417.49 g/mol, XLogP of 0.02, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol is sourced from PubChem (CID 28961606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).