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

C29H31F4N7O3 — CID 162761930

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

N-[5-[[6-[(3R)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide (PubChem CID 162761930) has the molecular formula C29H31F4N7O3 and a molecular weight of 601.61 g/mol. Its IUPAC name is N-[5-[[6-[(3R)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[6-[(3R)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
• PubChem CID: 162761930
• Molecular Formula: C29H31F4N7O3
• Molecular Weight: 601.61 g/mol
• Exact Mass: 601.24
• IUPAC Name: N-[5-[[6-[(3R)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3cc(F)cc(C(F)(F)F)c3)ncn2)c(OC)cc1N1CCN(C)CC1
• InChI: InChI=1S/C29H31F4N7O3/c1-4-28(41)37-21-14-22(25(42-3)15-24(21)39-8-6-38(2)7-9-39)36-26-16-27(35-17-34-26)40-23(5-10-43-40)18-11-19(29(31,32)33)13-20(30)12-18/h4,11-17,23H,1,5-10H2,2-3H3,(H,37,41)(H,34,35,36)/t23-/m1/s1
• InChIKey: KVVWEKAWDSBIFM-HSZRJFAPSA-N
• XLogP: 5.15
• TPSA: 95.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.61
LogP ≤ 5	5.15
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-fluoro-5-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?

The IUPAC name of N-[5-[[6-[(3R)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide (CID 162761930) is N-[5-[[6-[(3R)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide.

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

The canonical SMILES for N-[5-[[6-[(3R)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3cc(F)cc(C(F)(F)F)c3)ncn2)c(OC)cc1N1CCN(C)CC1.

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

The InChIKey is KVVWEKAWDSBIFM-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H31F4N7O3/c1-4-28(41)37-21-14-22(25(42-3)15-24(21)39-8-6-38(2)7-9-39)36-26-16-27(35-17-34-26)40-23(5-10-43-40)18-11-19(29(31,32)33)13-20(30)12-18/h4,11-17,23H,1,5-10H2,2-3H3,(H,37,41)(H,34,35,36)/t23-/m1/s1.

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

N-[5-[[6-[(3R)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide has a molecular weight of 601.61 g/mol, XLogP of 5.15, 8 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-fluoro-5-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 162761930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).