3-[2-[[(1S)-1-[3-fluoro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one

C25H35FN6O3 — CID 129287708

IUPAC3-[2-[[(1S)-1-[3-fluoro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
SMILESC[C@H](Nc1nccc(N2C(=O)OCC2[C@@H](C)O)n1)c1ccc(CN2CCN(C)C(C)(C)C2)c(F)c1
InChIInChI=1S/C25H35FN6O3/c1-16(28-23-27-9-8-22(29-23)32-21(17(2)33)14-35-24(32)34)18-6-7-19(20(26)12-18)13-31-11-10-30(5)25(3,4)15-31/h6-9,12,16-17,21,33H,10-11,13-15H2,1-5H3,(H,27,28,29)/t16-,17+,21?/m0/s1
InChIKeyBUVUVNWDUKCPLA-NXRUOVBSSA-N
MW486.59 g/mol
LogP3.02
Rot. Bonds7

About 3-[2-[[(1S)-1-[3-fluoro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one

3-[2-[[(1S)-1-[3-fluoro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one (PubChem CID 129287708) has the molecular formula C25H35FN6O3 and a molecular weight of 486.59 g/mol. Its IUPAC name is 3-[2-[[(1S)-1-[3-fluoro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[2-[[(1S)-1-[3-fluoro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
PubChem CID129287708
Molecular FormulaC25H35FN6O3
Molecular Weight486.59 g/mol
Exact Mass486.28
IUPAC Name3-[2-[[(1S)-1-[3-fluoro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
SMILESC[C@H](Nc1nccc(N2C(=O)OCC2[C@@H](C)O)n1)c1ccc(CN2CCN(C)C(C)(C)C2)c(F)c1
InChIInChI=1S/C25H35FN6O3/c1-16(28-23-27-9-8-22(29-23)32-21(17(2)33)14-35-24(32)34)18-6-7-19(20(26)12-18)13-31-11-10-30(5)25(3,4)15-31/h6-9,12,16-17,21,33H,10-11,13-15H2,1-5H3,(H,27,28,29)/t16-,17+,21?/m0/s1
InChIKeyBUVUVNWDUKCPLA-NXRUOVBSSA-N
XLogP3.02
TPSA94.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[2-[[(1S)-1-[3-fluoro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(1S)-1-[3-fluoro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[2-[[(1S)-1-[3-fluoro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one (CID 129287708) is 3-[2-[[(1S)-1-[3-fluoro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[2-[[(1S)-1-[3-fluoro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[2-[[(1S)-1-[3-fluoro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one is C[C@H](Nc1nccc(N2C(=O)OCC2[C@@H](C)O)n1)c1ccc(CN2CCN(C)C(C)(C)C2)c(F)c1.
What is the InChIKey of 3-[2-[[(1S)-1-[3-fluoro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
The InChIKey is BUVUVNWDUKCPLA-NXRUOVBSSA-N. The full InChI is InChI=1S/C25H35FN6O3/c1-16(28-23-27-9-8-22(29-23)32-21(17(2)33)14-35-24(32)34)18-6-7-19(20(26)12-18)13-31-11-10-30(5)25(3,4)15-31/h6-9,12,16-17,21,33H,10-11,13-15H2,1-5H3,(H,27,28,29)/t16-,17+,21?/m0/s1.
What are the key properties of 3-[2-[[(1S)-1-[3-fluoro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
3-[2-[[(1S)-1-[3-fluoro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one has a molecular weight of 486.59 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(1S)-1-[3-fluoro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 129287708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).