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

C34H42F2N8O3 — CID 175197328

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

N-[5-[[6-[3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide (PubChem CID 175197328) has the molecular formula C34H42F2N8O3 and a molecular weight of 648.76 g/mol. Its IUPAC name is N-[5-[[6-[3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[6-[3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 175197328
• Molecular Formula: C34H42F2N8O3
• Molecular Weight: 648.76 g/mol
• Exact Mass: 648.33
• IUPAC Name: N-[5-[[6-[3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(N3OCCC3c3cc(F)cc(F)c3)ncn2)c(OC)cc1N1CCC(N2CCN(CC)CC2)CC1
• InChI: InChI=1S/C34H42F2N8O3/c1-4-34(45)40-27-19-28(31(46-3)20-30(27)43-9-6-26(7-10-43)42-13-11-41(5-2)12-14-42)39-32-21-33(38-22-37-32)44-29(8-15-47-44)23-16-24(35)18-25(36)17-23/h4,16-22,26,29H,1,5-15H2,2-3H3,(H,40,45)(H,37,38,39)
• InChIKey: SYJRAAQABCRTBV-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 98.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.76
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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]-2-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[6-[3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide (CID 175197328) is N-[5-[[6-[3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-4-methoxyphenyl]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]-2-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[6-[3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(N3OCCC3c3cc(F)cc(F)c3)ncn2)c(OC)cc1N1CCC(N2CCN(CC)CC2)CC1.

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

The InChIKey is SYJRAAQABCRTBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42F2N8O3/c1-4-34(45)40-27-19-28(31(46-3)20-30(27)43-9-6-26(7-10-43)42-13-11-41(5-2)12-14-42)39-32-21-33(38-22-37-32)44-29(8-15-47-44)23-16-24(35)18-25(36)17-23/h4,16-22,26,29H,1,5-15H2,2-3H3,(H,40,45)(H,37,38,39).

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

N-[5-[[6-[3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 648.76 g/mol, XLogP of 5.12, 10 rotatable bonds, 2 hydrogen bond donors, and 10 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]-2-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 175197328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).