N-[5-[[6-[3-(3,4-dichloro-2-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-(4-ethylpiperazin-1-yl)-4-methoxyphenyl]prop-2-enamide

C29H32Cl2FN7O3 — CID 175206307

About N-[5-[[6-[3-(3,4-dichloro-2-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-(4-ethylpiperazin-1-yl)-4-methoxyphenyl]prop-2-enamide

N-[5-[[6-[3-(3,4-dichloro-2-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-(4-ethylpiperazin-1-yl)-4-methoxyphenyl]prop-2-enamide (PubChem CID 175206307) has the molecular formula C29H32Cl2FN7O3 and a molecular weight of 616.53 g/mol. Its IUPAC name is N-[5-[[6-[3-(3,4-dichloro-2-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-(4-ethylpiperazin-1-yl)-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[6-[3-(3,4-dichloro-2-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-(4-ethylpiperazin-1-yl)-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 175206307
• Molecular Formula: C29H32Cl2FN7O3
• Molecular Weight: 616.53 g/mol
• Exact Mass: 615.19
• IUPAC Name: N-[5-[[6-[3-(3,4-dichloro-2-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-(4-ethylpiperazin-1-yl)-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(N3OCCC3c3ccc(Cl)c(Cl)c3F)ncn2)c(OC)cc1N1CCN(CC)CC1
• InChI: InChI=1S/C29H32Cl2FN7O3/c1-4-27(40)36-20-14-21(24(41-3)15-23(20)38-11-9-37(5-2)10-12-38)35-25-16-26(34-17-33-25)39-22(8-13-42-39)18-6-7-19(30)28(31)29(18)32/h4,6-7,14-17,22H,1,5,8-13H2,2-3H3,(H,36,40)(H,33,34,35)
• InChIKey: FDXNVLYLARXINJ-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 95.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.53
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[6-[3-(3,4-dichloro-2-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-(4-ethylpiperazin-1-yl)-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[6-[3-(3,4-dichloro-2-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-(4-ethylpiperazin-1-yl)-4-methoxyphenyl]prop-2-enamide (CID 175206307) is N-[5-[[6-[3-(3,4-dichloro-2-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-(4-ethylpiperazin-1-yl)-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[6-[3-(3,4-dichloro-2-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-(4-ethylpiperazin-1-yl)-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[6-[3-(3,4-dichloro-2-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-(4-ethylpiperazin-1-yl)-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(N3OCCC3c3ccc(Cl)c(Cl)c3F)ncn2)c(OC)cc1N1CCN(CC)CC1.

What is the InChIKey of N-[5-[[6-[3-(3,4-dichloro-2-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-(4-ethylpiperazin-1-yl)-4-methoxyphenyl]prop-2-enamide?

The InChIKey is FDXNVLYLARXINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Cl2FN7O3/c1-4-27(40)36-20-14-21(24(41-3)15-23(20)38-11-9-37(5-2)10-12-38)35-25-16-26(34-17-33-25)39-22(8-13-42-39)18-6-7-19(30)28(31)29(18)32/h4,6-7,14-17,22H,1,5,8-13H2,2-3H3,(H,36,40)(H,33,34,35).

What are the key properties of N-[5-[[6-[3-(3,4-dichloro-2-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-(4-ethylpiperazin-1-yl)-4-methoxyphenyl]prop-2-enamide?

N-[5-[[6-[3-(3,4-dichloro-2-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-(4-ethylpiperazin-1-yl)-4-methoxyphenyl]prop-2-enamide has a molecular weight of 616.53 g/mol, XLogP of 5.82, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[6-[3-(3,4-dichloro-2-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-(4-ethylpiperazin-1-yl)-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 175206307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).