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

C34H40F3N7O4 — CID 155696213

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

N-[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-4-methoxy-5-[[6-[(3R)-3-(2,3,6-trifluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 155696213) has the molecular formula C34H40F3N7O4 and a molecular weight of 667.73 g/mol. Its IUPAC name is N-[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-4-methoxy-5-[[6-[(3R)-3-(2,3,6-trifluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-4-methoxy-5-[[6-[(3R)-3-(2,3,6-trifluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 155696213
• Molecular Formula: C34H40F3N7O4
• Molecular Weight: 667.73 g/mol
• Exact Mass: 667.31
• IUPAC Name: N-[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-4-methoxy-5-[[6-[(3R)-3-(2,3,6-trifluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3c(F)ccc(F)c3F)ncn2)c(OC)cc1N1CCC(N2C[C@@H](C)O[C@@H](C)C2)CC1
• InChI: InChI=1S/C34H40F3N7O4/c1-5-32(45)41-25-14-26(29(46-4)15-28(25)42-11-8-22(9-12-42)43-17-20(2)48-21(3)18-43)40-30-16-31(39-19-38-30)44-27(10-13-47-44)33-23(35)6-7-24(36)34(33)37/h5-7,14-16,19-22,27H,1,8-13,17-18H2,2-4H3,(H,41,45)(H,38,39,40)/t20-,21+,27-/m1/s1
• InChIKey: CWGHIDQETUPTMM-PBDKAQRYSA-N
• XLogP: 5.73
• TPSA: 104.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.73
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-4-methoxy-5-[[6-[(3R)-3-(2,3,6-trifluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 155696213) is N-[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-4-methoxy-5-[[6-[(3R)-3-(2,3,6-trifluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

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

The canonical SMILES for N-[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-4-methoxy-5-[[6-[(3R)-3-(2,3,6-trifluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3c(F)ccc(F)c3F)ncn2)c(OC)cc1N1CCC(N2C[C@@H](C)O[C@@H](C)C2)CC1.

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

The InChIKey is CWGHIDQETUPTMM-PBDKAQRYSA-N. The full InChI is InChI=1S/C34H40F3N7O4/c1-5-32(45)41-25-14-26(29(46-4)15-28(25)42-11-8-22(9-12-42)43-17-20(2)48-21(3)18-43)40-30-16-31(39-19-38-30)44-27(10-13-47-44)33-23(35)6-7-24(36)34(33)37/h5-7,14-16,19-22,27H,1,8-13,17-18H2,2-4H3,(H,41,45)(H,38,39,40)/t20-,21+,27-/m1/s1.

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

N-[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-4-methoxy-5-[[6-[(3R)-3-(2,3,6-trifluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 667.73 g/mol, XLogP of 5.73, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-4-methoxy-5-[[6-[(3R)-3-(2,3,6-trifluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 155696213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).