N-[5-[[6-[3-[3-(3-fluorophenyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]prop-2-enamide

C34H33FN6O4 — CID 174216878

About N-[5-[[6-[3-[3-(3-fluorophenyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]prop-2-enamide

N-[5-[[6-[3-[3-(3-fluorophenyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]prop-2-enamide (PubChem CID 174216878) has the molecular formula C34H33FN6O4 and a molecular weight of 608.67 g/mol. Its IUPAC name is N-[5-[[6-[3-[3-(3-fluorophenyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[6-[3-[3-(3-fluorophenyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]prop-2-enamide
• PubChem CID: 174216878
• Molecular Formula: C34H33FN6O4
• Molecular Weight: 608.67 g/mol
• Exact Mass: 608.25
• IUPAC Name: N-[5-[[6-[3-[3-(3-fluorophenyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(N3OCCC3c3cccc(-c4cccc(F)c4)c3)ncn2)c(OC)cc1N1C[C@H]2C[C@@H]1CO2
• InChI: InChI=1S/C34H33FN6O4/c1-3-34(42)39-27-15-28(31(43-2)16-30(27)40-18-26-14-25(40)19-44-26)38-32-17-33(37-20-36-32)41-29(10-11-45-41)23-8-4-6-21(12-23)22-7-5-9-24(35)13-22/h3-9,12-13,15-17,20,25-26,29H,1,10-11,14,18-19H2,2H3,(H,39,42)(H,36,37,38)/t25-,26-,29?/m1/s1
• InChIKey: UEGBCGFTIQZFBE-CRMLLVLTSA-N
• XLogP: 6.02
• TPSA: 101.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.67
LogP ≤ 5	6.02
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-[3-[3-(3-fluorophenyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[5-[[6-[3-[3-(3-fluorophenyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]prop-2-enamide (CID 174216878) is N-[5-[[6-[3-[3-(3-fluorophenyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[6-[3-[3-(3-fluorophenyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[6-[3-[3-(3-fluorophenyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(N3OCCC3c3cccc(-c4cccc(F)c4)c3)ncn2)c(OC)cc1N1C[C@H]2C[C@@H]1CO2.

What is the InChIKey of N-[5-[[6-[3-[3-(3-fluorophenyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]prop-2-enamide?

The InChIKey is UEGBCGFTIQZFBE-CRMLLVLTSA-N. The full InChI is InChI=1S/C34H33FN6O4/c1-3-34(42)39-27-15-28(31(43-2)16-30(27)40-18-26-14-25(40)19-44-26)38-32-17-33(37-20-36-32)41-29(10-11-45-41)23-8-4-6-21(12-23)22-7-5-9-24(35)13-22/h3-9,12-13,15-17,20,25-26,29H,1,10-11,14,18-19H2,2H3,(H,39,42)(H,36,37,38)/t25-,26-,29?/m1/s1.

What are the key properties of N-[5-[[6-[3-[3-(3-fluorophenyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]prop-2-enamide?

N-[5-[[6-[3-[3-(3-fluorophenyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]prop-2-enamide has a molecular weight of 608.67 g/mol, XLogP of 6.02, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[6-[3-[3-(3-fluorophenyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 174216878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).