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

C27H31FN6O4 — CID 155696319

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

N-[5-[[6-[(3R)-3-(3-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[2-methoxyethyl(methyl)amino]phenyl]prop-2-enamide (PubChem CID 155696319) has the molecular formula C27H31FN6O4 and a molecular weight of 522.58 g/mol. Its IUPAC name is N-[5-[[6-[(3R)-3-(3-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[2-methoxyethyl(methyl)amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[6-[(3R)-3-(3-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[2-methoxyethyl(methyl)amino]phenyl]prop-2-enamide
• PubChem CID: 155696319
• Molecular Formula: C27H31FN6O4
• Molecular Weight: 522.58 g/mol
• Exact Mass: 522.24
• IUPAC Name: N-[5-[[6-[(3R)-3-(3-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[2-methoxyethyl(methyl)amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3cccc(F)c3)ncn2)c(OC)cc1N(C)CCOC
• InChI: InChI=1S/C27H31FN6O4/c1-5-27(35)32-20-14-21(24(37-4)15-23(20)33(2)10-12-36-3)31-25-16-26(30-17-29-25)34-22(9-11-38-34)18-7-6-8-19(28)13-18/h5-8,13-17,22H,1,9-12H2,2-4H3,(H,32,35)(H,29,30,31)/t22-/m1/s1
• InChIKey: KPACORHTEBHUTE-JOCHJYFZSA-N
• XLogP: 4.46
• TPSA: 101.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.58
LogP ≤ 5	4.46
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-(3-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[2-methoxyethyl(methyl)amino]phenyl]prop-2-enamide?

The IUPAC name of N-[5-[[6-[(3R)-3-(3-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[2-methoxyethyl(methyl)amino]phenyl]prop-2-enamide (CID 155696319) is N-[5-[[6-[(3R)-3-(3-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[2-methoxyethyl(methyl)amino]phenyl]prop-2-enamide.

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

The canonical SMILES for N-[5-[[6-[(3R)-3-(3-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[2-methoxyethyl(methyl)amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3cccc(F)c3)ncn2)c(OC)cc1N(C)CCOC.

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

The InChIKey is KPACORHTEBHUTE-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H31FN6O4/c1-5-27(35)32-20-14-21(24(37-4)15-23(20)33(2)10-12-36-3)31-25-16-26(30-17-29-25)34-22(9-11-38-34)18-7-6-8-19(28)13-18/h5-8,13-17,22H,1,9-12H2,2-4H3,(H,32,35)(H,29,30,31)/t22-/m1/s1.

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

N-[5-[[6-[(3R)-3-(3-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[2-methoxyethyl(methyl)amino]phenyl]prop-2-enamide has a molecular weight of 522.58 g/mol, XLogP of 4.46, 11 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-(3-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[2-methoxyethyl(methyl)amino]phenyl]prop-2-enamide is sourced from PubChem (CID 155696319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).