N-[5-[[6-[(3R)-3-[3-(2,5-difluorophenoxy)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[(2S)-2-methylmorpholin-4-yl]phenyl]prop-2-enamide

C34H34F2N6O5 — CID 166109982

About N-[5-[[6-[(3R)-3-[3-(2,5-difluorophenoxy)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[(2S)-2-methylmorpholin-4-yl]phenyl]prop-2-enamide

N-[5-[[6-[(3R)-3-[3-(2,5-difluorophenoxy)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[(2S)-2-methylmorpholin-4-yl]phenyl]prop-2-enamide (PubChem CID 166109982) has the molecular formula C34H34F2N6O5 and a molecular weight of 644.68 g/mol. Its IUPAC name is N-[5-[[6-[(3R)-3-[3-(2,5-difluorophenoxy)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[(2S)-2-methylmorpholin-4-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[6-[(3R)-3-[3-(2,5-difluorophenoxy)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[(2S)-2-methylmorpholin-4-yl]phenyl]prop-2-enamide
• PubChem CID: 166109982
• Molecular Formula: C34H34F2N6O5
• Molecular Weight: 644.68 g/mol
• Exact Mass: 644.26
• IUPAC Name: N-[5-[[6-[(3R)-3-[3-(2,5-difluorophenoxy)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[(2S)-2-methylmorpholin-4-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3cccc(Oc4cc(F)ccc4F)c3)ncn2)c(OC)cc1N1CCO[C@@H](C)C1
• InChI: InChI=1S/C34H34F2N6O5/c1-4-34(43)40-26-16-27(31(44-3)17-29(26)41-11-13-45-21(2)19-41)39-32-18-33(38-20-37-32)42-28(10-12-46-42)22-6-5-7-24(14-22)47-30-15-23(35)8-9-25(30)36/h4-9,14-18,20-21,28H,1,10-13,19H2,2-3H3,(H,40,43)(H,37,38,39)/t21-,28+/m0/s1
• InChIKey: FZUZFUGXRPOALY-RBTNQOKQSA-N
• XLogP: 6.53
• TPSA: 110.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.68
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[6-[(3R)-3-[3-(2,5-difluorophenoxy)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[(2S)-2-methylmorpholin-4-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[5-[[6-[(3R)-3-[3-(2,5-difluorophenoxy)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[(2S)-2-methylmorpholin-4-yl]phenyl]prop-2-enamide (CID 166109982) is N-[5-[[6-[(3R)-3-[3-(2,5-difluorophenoxy)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[(2S)-2-methylmorpholin-4-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[6-[(3R)-3-[3-(2,5-difluorophenoxy)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[(2S)-2-methylmorpholin-4-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[6-[(3R)-3-[3-(2,5-difluorophenoxy)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[(2S)-2-methylmorpholin-4-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3cccc(Oc4cc(F)ccc4F)c3)ncn2)c(OC)cc1N1CCO[C@@H](C)C1.

What is the InChIKey of N-[5-[[6-[(3R)-3-[3-(2,5-difluorophenoxy)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[(2S)-2-methylmorpholin-4-yl]phenyl]prop-2-enamide?

The InChIKey is FZUZFUGXRPOALY-RBTNQOKQSA-N. The full InChI is InChI=1S/C34H34F2N6O5/c1-4-34(43)40-26-16-27(31(44-3)17-29(26)41-11-13-45-21(2)19-41)39-32-18-33(38-20-37-32)42-28(10-12-46-42)22-6-5-7-24(14-22)47-30-15-23(35)8-9-25(30)36/h4-9,14-18,20-21,28H,1,10-13,19H2,2-3H3,(H,40,43)(H,37,38,39)/t21-,28+/m0/s1.

What are the key properties of N-[5-[[6-[(3R)-3-[3-(2,5-difluorophenoxy)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[(2S)-2-methylmorpholin-4-yl]phenyl]prop-2-enamide?

N-[5-[[6-[(3R)-3-[3-(2,5-difluorophenoxy)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[(2S)-2-methylmorpholin-4-yl]phenyl]prop-2-enamide has a molecular weight of 644.68 g/mol, XLogP of 6.53, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[6-[(3R)-3-[3-(2,5-difluorophenoxy)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[(2S)-2-methylmorpholin-4-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 166109982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).