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

C28H31F2N7O3 — CID 175209078

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

N-[5-[[6-[3-(2,6-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide (PubChem CID 175209078) has the molecular formula C28H31F2N7O3 and a molecular weight of 551.60 g/mol. Its IUPAC name is N-[5-[[6-[3-(2,6-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[6-[3-(2,6-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
• PubChem CID: 175209078
• Molecular Formula: C28H31F2N7O3
• Molecular Weight: 551.60 g/mol
• Exact Mass: 551.25
• IUPAC Name: N-[5-[[6-[3-(2,6-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(N3OCCC3c3c(F)cccc3F)ncn2)c(OC)cc1N1CCN(C)CC1
• InChI: InChI=1S/C28H31F2N7O3/c1-4-27(38)34-20-14-21(24(39-3)15-23(20)36-11-9-35(2)10-12-36)33-25-16-26(32-17-31-25)37-22(8-13-40-37)28-18(29)6-5-7-19(28)30/h4-7,14-17,22H,1,8-13H2,2-3H3,(H,34,38)(H,31,32,33)
• InChIKey: NKLILUDWOJAYTA-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 95.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.60
LogP ≤ 5	4.27
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-(2,6-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?

The IUPAC name of N-[5-[[6-[3-(2,6-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide (CID 175209078) is N-[5-[[6-[3-(2,6-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide.

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

The canonical SMILES for N-[5-[[6-[3-(2,6-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(N3OCCC3c3c(F)cccc3F)ncn2)c(OC)cc1N1CCN(C)CC1.

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

The InChIKey is NKLILUDWOJAYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N7O3/c1-4-27(38)34-20-14-21(24(39-3)15-23(20)36-11-9-35(2)10-12-36)33-25-16-26(32-17-31-25)37-22(8-13-40-37)28-18(29)6-5-7-19(28)30/h4-7,14-17,22H,1,8-13H2,2-3H3,(H,34,38)(H,31,32,33).

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

N-[5-[[6-[3-(2,6-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide has a molecular weight of 551.60 g/mol, XLogP of 4.27, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[6-[3-(2,6-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 175209078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).