3-[6-fluoro-2-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

C26H33FN6O3 — CID 139507718

About 3-[6-fluoro-2-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

3-[6-fluoro-2-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 139507718) has the molecular formula C26H33FN6O3 and a molecular weight of 496.59 g/mol. Its IUPAC name is 3-[6-fluoro-2-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: 3-[6-fluoro-2-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
• PubChem CID: 139507718
• Molecular Formula: C26H33FN6O3
• Molecular Weight: 496.59 g/mol
• Exact Mass: 496.26
• IUPAC Name: 3-[6-fluoro-2-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
• SMILES: C=CC(=O)N1CCN(Cc2ccc([C@H](C)Nc3nc(F)cc(N4C(=O)OCC4C(C)C)n3)cc2)CC1
• InChI: InChI=1S/C26H33FN6O3/c1-5-24(34)32-12-10-31(11-13-32)15-19-6-8-20(9-7-19)18(4)28-25-29-22(27)14-23(30-25)33-21(17(2)3)16-36-26(33)35/h5-9,14,17-18,21H,1,10-13,15-16H2,2-4H3,(H,28,29,30)/t18-,21?/m0/s1
• InChIKey: NGOAMHTZXQWYHI-YMXDCFFPSA-N
• XLogP: 3.60
• TPSA: 90.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.59
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-fluoro-2-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?

The IUPAC name of 3-[6-fluoro-2-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 139507718) is 3-[6-fluoro-2-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.

What is the SMILES notation for 3-[6-fluoro-2-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?

The canonical SMILES for 3-[6-fluoro-2-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is C=CC(=O)N1CCN(Cc2ccc([C@H](C)Nc3nc(F)cc(N4C(=O)OCC4C(C)C)n3)cc2)CC1.

What is the InChIKey of 3-[6-fluoro-2-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?

The InChIKey is NGOAMHTZXQWYHI-YMXDCFFPSA-N. The full InChI is InChI=1S/C26H33FN6O3/c1-5-24(34)32-12-10-31(11-13-32)15-19-6-8-20(9-7-19)18(4)28-25-29-22(27)14-23(30-25)33-21(17(2)3)16-36-26(33)35/h5-9,14,17-18,21H,1,10-13,15-16H2,2-4H3,(H,28,29,30)/t18-,21?/m0/s1.

What are the key properties of 3-[6-fluoro-2-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?

3-[6-fluoro-2-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 496.59 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-fluoro-2-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 139507718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).