(4R)-3-[5-fluoro-2-[[(1S)-1-piperidin-4-ylethyl]amino]pyrimidin-4-yl]-4-[1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one

C20H32FN5O3 — CID 90451789

IUPAC(4R)-3-[5-fluoro-2-[[(1S)-1-piperidin-4-ylethyl]amino]pyrimidin-4-yl]-4-[1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one
SMILESCC(OC(C)(C)C)[C@H]1COC(=O)N1c1nc(N[C@@H](C)C2CCNCC2)ncc1F
InChIInChI=1S/C20H32FN5O3/c1-12(14-6-8-22-9-7-14)24-18-23-10-15(21)17(25-18)26-16(11-28-19(26)27)13(2)29-20(3,4)5/h10,12-14,16,22H,6-9,11H2,1-5H3,(H,23,24,25)/t12-,13?,16+/m0/s1
InChIKeyFROMQNDHYANXBD-GMRULEOSSA-N
MW409.51 g/mol
LogP2.94
Rot. Bonds6

About (4R)-3-[5-fluoro-2-[[(1S)-1-piperidin-4-ylethyl]amino]pyrimidin-4-yl]-4-[1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one

(4R)-3-[5-fluoro-2-[[(1S)-1-piperidin-4-ylethyl]amino]pyrimidin-4-yl]-4-[1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one (PubChem CID 90451789) has the molecular formula C20H32FN5O3 and a molecular weight of 409.51 g/mol. Its IUPAC name is (4R)-3-[5-fluoro-2-[[(1S)-1-piperidin-4-ylethyl]amino]pyrimidin-4-yl]-4-[1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-3-[5-fluoro-2-[[(1S)-1-piperidin-4-ylethyl]amino]pyrimidin-4-yl]-4-[1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one
PubChem CID90451789
Molecular FormulaC20H32FN5O3
Molecular Weight409.51 g/mol
Exact Mass409.25
IUPAC Name(4R)-3-[5-fluoro-2-[[(1S)-1-piperidin-4-ylethyl]amino]pyrimidin-4-yl]-4-[1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one
SMILESCC(OC(C)(C)C)[C@H]1COC(=O)N1c1nc(N[C@@H](C)C2CCNCC2)ncc1F
InChIInChI=1S/C20H32FN5O3/c1-12(14-6-8-22-9-7-14)24-18-23-10-15(21)17(25-18)26-16(11-28-19(26)27)13(2)29-20(3,4)5/h10,12-14,16,22H,6-9,11H2,1-5H3,(H,23,24,25)/t12-,13?,16+/m0/s1
InChIKeyFROMQNDHYANXBD-GMRULEOSSA-N
XLogP2.94
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4R)-3-[5-fluoro-2-[[(1S)-1-piperidin-4-ylethyl]amino]pyrimidin-4-yl]-4-[1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-[5-fluoro-2-[[(1S)-1-piperidin-4-ylethyl]amino]pyrimidin-4-yl]-4-[1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-3-[5-fluoro-2-[[(1S)-1-piperidin-4-ylethyl]amino]pyrimidin-4-yl]-4-[1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one (CID 90451789) is (4R)-3-[5-fluoro-2-[[(1S)-1-piperidin-4-ylethyl]amino]pyrimidin-4-yl]-4-[1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-3-[5-fluoro-2-[[(1S)-1-piperidin-4-ylethyl]amino]pyrimidin-4-yl]-4-[1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-3-[5-fluoro-2-[[(1S)-1-piperidin-4-ylethyl]amino]pyrimidin-4-yl]-4-[1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one is CC(OC(C)(C)C)[C@H]1COC(=O)N1c1nc(N[C@@H](C)C2CCNCC2)ncc1F.
What is the InChIKey of (4R)-3-[5-fluoro-2-[[(1S)-1-piperidin-4-ylethyl]amino]pyrimidin-4-yl]-4-[1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one?
The InChIKey is FROMQNDHYANXBD-GMRULEOSSA-N. The full InChI is InChI=1S/C20H32FN5O3/c1-12(14-6-8-22-9-7-14)24-18-23-10-15(21)17(25-18)26-16(11-28-19(26)27)13(2)29-20(3,4)5/h10,12-14,16,22H,6-9,11H2,1-5H3,(H,23,24,25)/t12-,13?,16+/m0/s1.
What are the key properties of (4R)-3-[5-fluoro-2-[[(1S)-1-piperidin-4-ylethyl]amino]pyrimidin-4-yl]-4-[1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one?
(4R)-3-[5-fluoro-2-[[(1S)-1-piperidin-4-ylethyl]amino]pyrimidin-4-yl]-4-[1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one has a molecular weight of 409.51 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[5-fluoro-2-[[(1S)-1-piperidin-4-ylethyl]amino]pyrimidin-4-yl]-4-[1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 90451789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).