N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[6-[(3R)-3-[3-[(3-fluorophenyl)methoxy]-4-methylphenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide

C36H42FN7O4 — CID 166110172

About N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[6-[(3R)-3-[3-[(3-fluorophenyl)methoxy]-4-methylphenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[6-[(3R)-3-[3-[(3-fluorophenyl)methoxy]-4-methylphenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 166110172) has the molecular formula C36H42FN7O4 and a molecular weight of 655.78 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[6-[(3R)-3-[3-[(3-fluorophenyl)methoxy]-4-methylphenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[6-[(3R)-3-[3-[(3-fluorophenyl)methoxy]-4-methylphenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 166110172
• Molecular Formula: C36H42FN7O4
• Molecular Weight: 655.78 g/mol
• Exact Mass: 655.33
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[6-[(3R)-3-[3-[(3-fluorophenyl)methoxy]-4-methylphenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3ccc(C)c(OCc4cccc(F)c4)c3)ncn2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C36H42FN7O4/c1-7-36(45)41-28-19-29(33(46-6)20-31(28)43(5)15-14-42(3)4)40-34-21-35(39-23-38-34)44-30(13-16-48-44)26-12-11-24(2)32(18-26)47-22-25-9-8-10-27(37)17-25/h7-12,17-21,23,30H,1,13-16,22H2,2-6H3,(H,41,45)(H,38,39,40)/t30-/m1/s1
• InChIKey: KGVXAELHUQCGFG-SSEXGKCCSA-N
• XLogP: 6.26
• TPSA: 104.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.78
LogP ≤ 5	6.26
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-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[6-[(3R)-3-[3-[(3-fluorophenyl)methoxy]-4-methylphenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[6-[(3R)-3-[3-[(3-fluorophenyl)methoxy]-4-methylphenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 166110172) is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[6-[(3R)-3-[3-[(3-fluorophenyl)methoxy]-4-methylphenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[6-[(3R)-3-[3-[(3-fluorophenyl)methoxy]-4-methylphenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[6-[(3R)-3-[3-[(3-fluorophenyl)methoxy]-4-methylphenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3ccc(C)c(OCc4cccc(F)c4)c3)ncn2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[6-[(3R)-3-[3-[(3-fluorophenyl)methoxy]-4-methylphenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is KGVXAELHUQCGFG-SSEXGKCCSA-N. The full InChI is InChI=1S/C36H42FN7O4/c1-7-36(45)41-28-19-29(33(46-6)20-31(28)43(5)15-14-42(3)4)40-34-21-35(39-23-38-34)44-30(13-16-48-44)26-12-11-24(2)32(18-26)47-22-25-9-8-10-27(37)17-25/h7-12,17-21,23,30H,1,13-16,22H2,2-6H3,(H,41,45)(H,38,39,40)/t30-/m1/s1.

What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[6-[(3R)-3-[3-[(3-fluorophenyl)methoxy]-4-methylphenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide?

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[6-[(3R)-3-[3-[(3-fluorophenyl)methoxy]-4-methylphenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 655.78 g/mol, XLogP of 6.26, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[6-[(3R)-3-[3-[(3-fluorophenyl)methoxy]-4-methylphenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 166110172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).