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

C28H31ClFN7O3 — CID 155695958

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

N-[5-[[6-[(3R)-3-(2-chloro-3-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide (PubChem CID 155695958) has the molecular formula C28H31ClFN7O3 and a molecular weight of 568.05 g/mol. Its IUPAC name is N-[5-[[6-[(3R)-3-(2-chloro-3-fluorophenyl)-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-[(3R)-3-(2-chloro-3-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
• PubChem CID: 155695958
• Molecular Formula: C28H31ClFN7O3
• Molecular Weight: 568.05 g/mol
• Exact Mass: 567.22
• IUPAC Name: N-[5-[[6-[(3R)-3-(2-chloro-3-fluorophenyl)-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(N3OCC[C@@H]3c3cccc(F)c3Cl)ncn2)c(OC)cc1N1CCN(C)CC1
• InChI: InChI=1S/C28H31ClFN7O3/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)18-6-5-7-19(30)28(18)29/h4-7,14-17,22H,1,8-13H2,2-3H3,(H,34,38)(H,31,32,33)/t22-/m1/s1
• InChIKey: HAHXSEYOEANNDP-JOCHJYFZSA-N
• XLogP: 4.78
• 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	568.05
LogP ≤ 5	4.78
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-[(3R)-3-(2-chloro-3-fluorophenyl)-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-[(3R)-3-(2-chloro-3-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide (CID 155695958) is N-[5-[[6-[(3R)-3-(2-chloro-3-fluorophenyl)-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-[(3R)-3-(2-chloro-3-fluorophenyl)-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-[(3R)-3-(2-chloro-3-fluorophenyl)-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(N3OCC[C@@H]3c3cccc(F)c3Cl)ncn2)c(OC)cc1N1CCN(C)CC1.

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

The InChIKey is HAHXSEYOEANNDP-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H31ClFN7O3/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)18-6-5-7-19(30)28(18)29/h4-7,14-17,22H,1,8-13H2,2-3H3,(H,34,38)(H,31,32,33)/t22-/m1/s1.

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

N-[5-[[6-[(3R)-3-(2-chloro-3-fluorophenyl)-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 568.05 g/mol, XLogP of 4.78, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[6-[(3R)-3-(2-chloro-3-fluorophenyl)-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 155695958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).