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

C37H45F3N8O3 — CID 155696015

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

N-[2-[4-[(3S)-4-cyclopropyl-3-methylpiperazin-1-yl]piperidin-1-yl]-4-methoxy-5-[[6-[(3R)-3-[3-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 155696015) has the molecular formula C37H45F3N8O3 and a molecular weight of 706.81 g/mol. Its IUPAC name is N-[2-[4-[(3S)-4-cyclopropyl-3-methylpiperazin-1-yl]piperidin-1-yl]-4-methoxy-5-[[6-[(3R)-3-[3-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[4-[(3S)-4-cyclopropyl-3-methylpiperazin-1-yl]piperidin-1-yl]-4-methoxy-5-[[6-[(3R)-3-[3-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 155696015
• Molecular Formula: C37H45F3N8O3
• Molecular Weight: 706.81 g/mol
• Exact Mass: 706.36
• IUPAC Name: N-[2-[4-[(3S)-4-cyclopropyl-3-methylpiperazin-1-yl]piperidin-1-yl]-4-methoxy-5-[[6-[(3R)-3-[3-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3cccc(C(F)(F)F)c3)ncn2)c(OC)cc1N1CCC(N2CCN(C3CC3)[C@@H](C)C2)CC1
• InChI: InChI=1S/C37H45F3N8O3/c1-4-36(49)44-29-19-30(33(50-3)20-32(29)45-13-10-27(11-14-45)46-15-16-47(24(2)22-46)28-8-9-28)43-34-21-35(42-23-41-34)48-31(12-17-51-48)25-6-5-7-26(18-25)37(38,39)40/h4-7,18-21,23-24,27-28,31H,1,8-17,22H2,2-3H3,(H,44,49)(H,41,42,43)/t24-,31+/m0/s1
• InChIKey: PWVOKEMEZYVRJL-QXNWPYRLSA-N
• XLogP: 6.39
• TPSA: 98.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.81
LogP ≤ 5	6.39
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-[4-[(3S)-4-cyclopropyl-3-methylpiperazin-1-yl]piperidin-1-yl]-4-methoxy-5-[[6-[(3R)-3-[3-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[2-[4-[(3S)-4-cyclopropyl-3-methylpiperazin-1-yl]piperidin-1-yl]-4-methoxy-5-[[6-[(3R)-3-[3-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 155696015) is N-[2-[4-[(3S)-4-cyclopropyl-3-methylpiperazin-1-yl]piperidin-1-yl]-4-methoxy-5-[[6-[(3R)-3-[3-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

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

The canonical SMILES for N-[2-[4-[(3S)-4-cyclopropyl-3-methylpiperazin-1-yl]piperidin-1-yl]-4-methoxy-5-[[6-[(3R)-3-[3-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3cccc(C(F)(F)F)c3)ncn2)c(OC)cc1N1CCC(N2CCN(C3CC3)[C@@H](C)C2)CC1.

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

The InChIKey is PWVOKEMEZYVRJL-QXNWPYRLSA-N. The full InChI is InChI=1S/C37H45F3N8O3/c1-4-36(49)44-29-19-30(33(50-3)20-32(29)45-13-10-27(11-14-45)46-15-16-47(24(2)22-46)28-8-9-28)43-34-21-35(42-23-41-34)48-31(12-17-51-48)25-6-5-7-26(18-25)37(38,39)40/h4-7,18-21,23-24,27-28,31H,1,8-17,22H2,2-3H3,(H,44,49)(H,41,42,43)/t24-,31+/m0/s1.

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

N-[2-[4-[(3S)-4-cyclopropyl-3-methylpiperazin-1-yl]piperidin-1-yl]-4-methoxy-5-[[6-[(3R)-3-[3-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 706.81 g/mol, XLogP of 6.39, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[(3S)-4-cyclopropyl-3-methylpiperazin-1-yl]piperidin-1-yl]-4-methoxy-5-[[6-[(3R)-3-[3-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 155696015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).