N-[2-[(3S)-4-cyclopropyl-3-methylpiperazin-1-yl]-5-[[6-[(3R)-3-[3-(3-fluorophenyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide

C37H40FN7O3 — CID 166110019

About N-[2-[(3S)-4-cyclopropyl-3-methylpiperazin-1-yl]-5-[[6-[(3R)-3-[3-(3-fluorophenyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide

N-[2-[(3S)-4-cyclopropyl-3-methylpiperazin-1-yl]-5-[[6-[(3R)-3-[3-(3-fluorophenyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 166110019) has the molecular formula C37H40FN7O3 and a molecular weight of 649.77 g/mol. Its IUPAC name is N-[2-[(3S)-4-cyclopropyl-3-methylpiperazin-1-yl]-5-[[6-[(3R)-3-[3-(3-fluorophenyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[(3S)-4-cyclopropyl-3-methylpiperazin-1-yl]-5-[[6-[(3R)-3-[3-(3-fluorophenyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 166110019
• Molecular Formula: C37H40FN7O3
• Molecular Weight: 649.77 g/mol
• Exact Mass: 649.32
• IUPAC Name: N-[2-[(3S)-4-cyclopropyl-3-methylpiperazin-1-yl]-5-[[6-[(3R)-3-[3-(3-fluorophenyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3cccc(-c4cccc(F)c4)c3)ncn2)c(OC)cc1N1CCN(C2CC2)[C@@H](C)C1
• InChI: InChI=1S/C37H40FN7O3/c1-4-37(46)42-30-19-31(34(47-3)20-33(30)43-14-15-44(24(2)22-43)29-11-12-29)41-35-21-36(40-23-39-35)45-32(13-16-48-45)27-9-5-7-25(17-27)26-8-6-10-28(38)18-26/h4-10,17-21,23-24,29,32H,1,11-16,22H2,2-3H3,(H,42,46)(H,39,40,41)/t24-,32+/m0/s1
• InChIKey: WNNYILJCCOQVBJ-NRUKRWIHSA-N
• XLogP: 6.72
• TPSA: 95.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.77
LogP ≤ 5	6.72
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-[2-[(3S)-4-cyclopropyl-3-methylpiperazin-1-yl]-5-[[6-[(3R)-3-[3-(3-fluorophenyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[2-[(3S)-4-cyclopropyl-3-methylpiperazin-1-yl]-5-[[6-[(3R)-3-[3-(3-fluorophenyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 166110019) is N-[2-[(3S)-4-cyclopropyl-3-methylpiperazin-1-yl]-5-[[6-[(3R)-3-[3-(3-fluorophenyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide.

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

The canonical SMILES for N-[2-[(3S)-4-cyclopropyl-3-methylpiperazin-1-yl]-5-[[6-[(3R)-3-[3-(3-fluorophenyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3cccc(-c4cccc(F)c4)c3)ncn2)c(OC)cc1N1CCN(C2CC2)[C@@H](C)C1.

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

The InChIKey is WNNYILJCCOQVBJ-NRUKRWIHSA-N. The full InChI is InChI=1S/C37H40FN7O3/c1-4-37(46)42-30-19-31(34(47-3)20-33(30)43-14-15-44(24(2)22-43)29-11-12-29)41-35-21-36(40-23-39-35)45-32(13-16-48-45)27-9-5-7-25(17-27)26-8-6-10-28(38)18-26/h4-10,17-21,23-24,29,32H,1,11-16,22H2,2-3H3,(H,42,46)(H,39,40,41)/t24-,32+/m0/s1.

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

N-[2-[(3S)-4-cyclopropyl-3-methylpiperazin-1-yl]-5-[[6-[(3R)-3-[3-(3-fluorophenyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 649.77 g/mol, XLogP of 6.72, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3S)-4-cyclopropyl-3-methylpiperazin-1-yl]-5-[[6-[(3R)-3-[3-(3-fluorophenyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 166110019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).