N-[5-[[6-[3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-(3-methoxy-3-methylbutoxy)phenyl]prop-2-enamide

C29H33F2N5O5 — CID 175199879

About N-[5-[[6-[3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-(3-methoxy-3-methylbutoxy)phenyl]prop-2-enamide

N-[5-[[6-[3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-(3-methoxy-3-methylbutoxy)phenyl]prop-2-enamide (PubChem CID 175199879) has the molecular formula C29H33F2N5O5 and a molecular weight of 569.61 g/mol. Its IUPAC name is N-[5-[[6-[3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-(3-methoxy-3-methylbutoxy)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[6-[3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-(3-methoxy-3-methylbutoxy)phenyl]prop-2-enamide
• PubChem CID: 175199879
• Molecular Formula: C29H33F2N5O5
• Molecular Weight: 569.61 g/mol
• Exact Mass: 569.24
• IUPAC Name: N-[5-[[6-[3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-(3-methoxy-3-methylbutoxy)phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(N3OCCC3c3cc(F)cc(F)c3)ncn2)c(OC)cc1OCCC(C)(C)OC
• InChI: InChI=1S/C29H33F2N5O5/c1-6-28(37)35-22-14-21(24(38-4)15-25(22)40-10-8-29(2,3)39-5)34-26-16-27(33-17-32-26)36-23(7-9-41-36)18-11-19(30)13-20(31)12-18/h6,11-17,23H,1,7-10H2,2-5H3,(H,35,37)(H,32,33,34)
• InChIKey: HICDXPAYHXWQDB-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 107.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.61
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-(3-methoxy-3-methylbutoxy)phenyl]prop-2-enamide?

The IUPAC name of N-[5-[[6-[3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-(3-methoxy-3-methylbutoxy)phenyl]prop-2-enamide (CID 175199879) is N-[5-[[6-[3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-(3-methoxy-3-methylbutoxy)phenyl]prop-2-enamide.

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

The canonical SMILES for N-[5-[[6-[3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-(3-methoxy-3-methylbutoxy)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(N3OCCC3c3cc(F)cc(F)c3)ncn2)c(OC)cc1OCCC(C)(C)OC.

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

The InChIKey is HICDXPAYHXWQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N5O5/c1-6-28(37)35-22-14-21(24(38-4)15-25(22)40-10-8-29(2,3)39-5)34-26-16-27(33-17-32-26)36-23(7-9-41-36)18-11-19(30)13-20(31)12-18/h6,11-17,23H,1,7-10H2,2-5H3,(H,35,37)(H,32,33,34).

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

N-[5-[[6-[3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-(3-methoxy-3-methylbutoxy)phenyl]prop-2-enamide has a molecular weight of 569.61 g/mol, XLogP of 5.71, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[6-[3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-(3-methoxy-3-methylbutoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 175199879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).