(E)-4-(dimethylamino)-N-[5-[[6-[(3R)-3-[3-(3-fluorophenyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]but-2-enamide

C37H43FN8O3 — CID 166110000

About (E)-4-(dimethylamino)-N-[5-[[6-[(3R)-3-[3-(3-fluorophenyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]but-2-enamide

(E)-4-(dimethylamino)-N-[5-[[6-[(3R)-3-[3-(3-fluorophenyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]but-2-enamide (PubChem CID 166110000) has the molecular formula C37H43FN8O3 and a molecular weight of 666.80 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[5-[[6-[(3R)-3-[3-(3-fluorophenyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]but-2-enamide.

Molecular Properties

• Compound Name: (E)-4-(dimethylamino)-N-[5-[[6-[(3R)-3-[3-(3-fluorophenyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]but-2-enamide
• PubChem CID: 166110000
• Molecular Formula: C37H43FN8O3
• Molecular Weight: 666.80 g/mol
• Exact Mass: 666.34
• IUPAC Name: (E)-4-(dimethylamino)-N-[5-[[6-[(3R)-3-[3-(3-fluorophenyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]but-2-enamide
• SMILES: COc1cc(N2CCN(C)CC2)c(NC(=O)/C=C/CN(C)C)cc1Nc1cc(N2OCC[C@@H]2c2cccc(-c3cccc(F)c3)c2)ncn1
• InChI: InChI=1S/C37H43FN8O3/c1-43(2)14-7-12-37(47)42-30-22-31(34(48-4)23-33(30)45-17-15-44(3)16-18-45)41-35-24-36(40-25-39-35)46-32(13-19-49-46)28-10-5-8-26(20-28)27-9-6-11-29(38)21-27/h5-12,20-25,32H,13-19H2,1-4H3,(H,42,47)(H,39,40,41)/b12-7+/t32-/m1/s1
• InChIKey: WSSHCIUJVSMVLD-QXDASQNVSA-N
• XLogP: 5.73
• TPSA: 98.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.80
LogP ≤ 5	5.73
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 (E)-4-(dimethylamino)-N-[5-[[6-[(3R)-3-[3-(3-fluorophenyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]but-2-enamide?

The IUPAC name of (E)-4-(dimethylamino)-N-[5-[[6-[(3R)-3-[3-(3-fluorophenyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]but-2-enamide (CID 166110000) is (E)-4-(dimethylamino)-N-[5-[[6-[(3R)-3-[3-(3-fluorophenyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]but-2-enamide.

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

The canonical SMILES for (E)-4-(dimethylamino)-N-[5-[[6-[(3R)-3-[3-(3-fluorophenyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]but-2-enamide is COc1cc(N2CCN(C)CC2)c(NC(=O)/C=C/CN(C)C)cc1Nc1cc(N2OCC[C@@H]2c2cccc(-c3cccc(F)c3)c2)ncn1.

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

The InChIKey is WSSHCIUJVSMVLD-QXDASQNVSA-N. The full InChI is InChI=1S/C37H43FN8O3/c1-43(2)14-7-12-37(47)42-30-22-31(34(48-4)23-33(30)45-17-15-44(3)16-18-45)41-35-24-36(40-25-39-35)46-32(13-19-49-46)28-10-5-8-26(20-28)27-9-6-11-29(38)21-27/h5-12,20-25,32H,13-19H2,1-4H3,(H,42,47)(H,39,40,41)/b12-7+/t32-/m1/s1.

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

(E)-4-(dimethylamino)-N-[5-[[6-[(3R)-3-[3-(3-fluorophenyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]but-2-enamide has a molecular weight of 666.80 g/mol, XLogP of 5.73, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-(dimethylamino)-N-[5-[[6-[(3R)-3-[3-(3-fluorophenyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]but-2-enamide is sourced from PubChem (CID 166110000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).