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

C34H42F2N8O3 — CID 155137146

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

N-[5-[[6-[(3R)-3-(2,3-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[(3R)-3,4-dimethylpiperazin-1-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide (PubChem CID 155137146) has the molecular formula C34H42F2N8O3 and a molecular weight of 648.76 g/mol. Its IUPAC name is N-[5-[[6-[(3R)-3-(2,3-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[(3R)-3,4-dimethylpiperazin-1-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[6-[(3R)-3-(2,3-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[(3R)-3,4-dimethylpiperazin-1-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 155137146
• Molecular Formula: C34H42F2N8O3
• Molecular Weight: 648.76 g/mol
• Exact Mass: 648.33
• IUPAC Name: N-[5-[[6-[(3R)-3-(2,3-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[(3R)-3,4-dimethylpiperazin-1-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3cccc(F)c3F)ncn2)c(OC)cc1N1CCC(N2CCN(C)[C@H](C)C2)CC1
• InChI: InChI=1S/C34H42F2N8O3/c1-5-33(45)40-26-17-27(30(46-4)18-29(26)42-12-9-23(10-13-42)43-15-14-41(3)22(2)20-43)39-31-19-32(38-21-37-31)44-28(11-16-47-44)24-7-6-8-25(35)34(24)36/h5-8,17-19,21-23,28H,1,9-16,20H2,2-4H3,(H,40,45)(H,37,38,39)/t22-,28-/m1/s1
• InChIKey: PVMWNOQPCNEISE-SKCUWOTOSA-N
• XLogP: 5.12
• TPSA: 98.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• 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-[(3R)-3-(2,3-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[(3R)-3,4-dimethylpiperazin-1-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[6-[(3R)-3-(2,3-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[(3R)-3,4-dimethylpiperazin-1-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide (CID 155137146) is N-[5-[[6-[(3R)-3-(2,3-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[(3R)-3,4-dimethylpiperazin-1-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[6-[(3R)-3-(2,3-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[(3R)-3,4-dimethylpiperazin-1-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[6-[(3R)-3-(2,3-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[(3R)-3,4-dimethylpiperazin-1-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3cccc(F)c3F)ncn2)c(OC)cc1N1CCC(N2CCN(C)[C@H](C)C2)CC1.

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

The InChIKey is PVMWNOQPCNEISE-SKCUWOTOSA-N. The full InChI is InChI=1S/C34H42F2N8O3/c1-5-33(45)40-26-17-27(30(46-4)18-29(26)42-12-9-23(10-13-42)43-15-14-41(3)22(2)20-43)39-31-19-32(38-21-37-31)44-28(11-16-47-44)24-7-6-8-25(35)34(24)36/h5-8,17-19,21-23,28H,1,9-16,20H2,2-4H3,(H,40,45)(H,37,38,39)/t22-,28-/m1/s1.

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

N-[5-[[6-[(3R)-3-(2,3-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[(3R)-3,4-dimethylpiperazin-1-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 648.76 g/mol, XLogP of 5.12, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[6-[(3R)-3-(2,3-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[(3R)-3,4-dimethylpiperazin-1-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 155137146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).