N-[4-[methyl-[2-[(1S)-1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]pyrimidin-5-yl]amino]phenyl]prop-2-enamide;N-[3-[2-[(1S)-1-[[4-[(5R)-2-oxo-5-propan-2-ylpyrrolidin-1-yl]pyrimidin-2-yl]amino]ethyl]pyrimidin-5-yl]phenyl]prop-2-enamide

C52H59N15O5 — CID 159828916

About N-[4-[methyl-[2-[(1S)-1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]pyrimidin-5-yl]amino]phenyl]prop-2-enamide;N-[3-[2-[(1S)-1-[[4-[(5R)-2-oxo-5-propan-2-ylpyrrolidin-1-yl]pyrimidin-2-yl]amino]ethyl]pyrimidin-5-yl]phenyl]prop-2-enamide

N-[4-[methyl-[2-[(1S)-1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]pyrimidin-5-yl]amino]phenyl]prop-2-enamide;N-[3-[2-[(1S)-1-[[4-[(5R)-2-oxo-5-propan-2-ylpyrrolidin-1-yl]pyrimidin-2-yl]amino]ethyl]pyrimidin-5-yl]phenyl]prop-2-enamide (PubChem CID 159828916) has the molecular formula C52H59N15O5 and a molecular weight of 974.14 g/mol. Its IUPAC name is N-[4-[methyl-[2-[(1S)-1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]pyrimidin-5-yl]amino]phenyl]prop-2-enamide;N-[3-[2-[(1S)-1-[[4-[(5R)-2-oxo-5-propan-2-ylpyrrolidin-1-yl]pyrimidin-2-yl]amino]ethyl]pyrimidin-5-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[methyl-[2-[(1S)-1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]pyrimidin-5-yl]amino]phenyl]prop-2-enamide;N-[3-[2-[(1S)-1-[[4-[(5R)-2-oxo-5-propan-2-ylpyrrolidin-1-yl]pyrimidin-2-yl]amino]ethyl]pyrimidin-5-yl]phenyl]prop-2-enamide
• PubChem CID: 159828916
• Molecular Formula: C52H59N15O5
• Molecular Weight: 974.14 g/mol
• Exact Mass: 973.48
• IUPAC Name: N-[4-[methyl-[2-[(1S)-1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]pyrimidin-5-yl]amino]phenyl]prop-2-enamide;N-[3-[2-[(1S)-1-[[4-[(5R)-2-oxo-5-propan-2-ylpyrrolidin-1-yl]pyrimidin-2-yl]amino]ethyl]pyrimidin-5-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc(N(C)c2cnc([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4C(C)C)n3)nc2)cc1.C=CC(=O)Nc1cccc(-c2cnc([C@H](C)Nc3nccc(N4C(=O)CC[C@@H]4C(C)C)n3)nc2)c1
• InChI: InChI=1S/C26H30N8O3.C26H29N7O2/c1-6-23(35)31-18-7-9-19(10-8-18)33(5)20-13-28-24(29-14-20)17(4)30-25-27-12-11-22(32-25)34-21(16(2)3)15-37-26(34)36;1-5-23(34)31-20-8-6-7-18(13-20)19-14-28-25(29-15-19)17(4)30-26-27-12-11-22(32-26)33-21(16(2)3)9-10-24(33)35/h6-14,16-17,21H,1,15H2,2-5H3,(H,31,35)(H,27,30,32);5-8,11-17,21H,1,9-10H2,2-4H3,(H,31,34)(H,27,30,32)/t2*17-,21+/m00/s1
• InChIKey: NNEYDJZHHSDDOX-XLKUURNXSA-N
• XLogP: 8.70
• TPSA: 238.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	974.14
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[methyl-[2-[(1S)-1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]pyrimidin-5-yl]amino]phenyl]prop-2-enamide;N-[3-[2-[(1S)-1-[[4-[(5R)-2-oxo-5-propan-2-ylpyrrolidin-1-yl]pyrimidin-2-yl]amino]ethyl]pyrimidin-5-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[4-[methyl-[2-[(1S)-1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]pyrimidin-5-yl]amino]phenyl]prop-2-enamide;N-[3-[2-[(1S)-1-[[4-[(5R)-2-oxo-5-propan-2-ylpyrrolidin-1-yl]pyrimidin-2-yl]amino]ethyl]pyrimidin-5-yl]phenyl]prop-2-enamide (CID 159828916) is N-[4-[methyl-[2-[(1S)-1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]pyrimidin-5-yl]amino]phenyl]prop-2-enamide;N-[3-[2-[(1S)-1-[[4-[(5R)-2-oxo-5-propan-2-ylpyrrolidin-1-yl]pyrimidin-2-yl]amino]ethyl]pyrimidin-5-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[4-[methyl-[2-[(1S)-1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]pyrimidin-5-yl]amino]phenyl]prop-2-enamide;N-[3-[2-[(1S)-1-[[4-[(5R)-2-oxo-5-propan-2-ylpyrrolidin-1-yl]pyrimidin-2-yl]amino]ethyl]pyrimidin-5-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[4-[methyl-[2-[(1S)-1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]pyrimidin-5-yl]amino]phenyl]prop-2-enamide;N-[3-[2-[(1S)-1-[[4-[(5R)-2-oxo-5-propan-2-ylpyrrolidin-1-yl]pyrimidin-2-yl]amino]ethyl]pyrimidin-5-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(N(C)c2cnc([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4C(C)C)n3)nc2)cc1.C=CC(=O)Nc1cccc(-c2cnc([C@H](C)Nc3nccc(N4C(=O)CC[C@@H]4C(C)C)n3)nc2)c1.

What is the InChIKey of N-[4-[methyl-[2-[(1S)-1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]pyrimidin-5-yl]amino]phenyl]prop-2-enamide;N-[3-[2-[(1S)-1-[[4-[(5R)-2-oxo-5-propan-2-ylpyrrolidin-1-yl]pyrimidin-2-yl]amino]ethyl]pyrimidin-5-yl]phenyl]prop-2-enamide?

The InChIKey is NNEYDJZHHSDDOX-XLKUURNXSA-N. The full InChI is InChI=1S/C26H30N8O3.C26H29N7O2/c1-6-23(35)31-18-7-9-19(10-8-18)33(5)20-13-28-24(29-14-20)17(4)30-25-27-12-11-22(32-25)34-21(16(2)3)15-37-26(34)36;1-5-23(34)31-20-8-6-7-18(13-20)19-14-28-25(29-15-19)17(4)30-26-27-12-11-22(32-26)33-21(16(2)3)9-10-24(33)35/h6-14,16-17,21H,1,15H2,2-5H3,(H,31,35)(H,27,30,32);5-8,11-17,21H,1,9-10H2,2-4H3,(H,31,34)(H,27,30,32)/t2*17-,21+/m00/s1.

What are the key properties of N-[4-[methyl-[2-[(1S)-1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]pyrimidin-5-yl]amino]phenyl]prop-2-enamide;N-[3-[2-[(1S)-1-[[4-[(5R)-2-oxo-5-propan-2-ylpyrrolidin-1-yl]pyrimidin-2-yl]amino]ethyl]pyrimidin-5-yl]phenyl]prop-2-enamide?

N-[4-[methyl-[2-[(1S)-1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]pyrimidin-5-yl]amino]phenyl]prop-2-enamide;N-[3-[2-[(1S)-1-[[4-[(5R)-2-oxo-5-propan-2-ylpyrrolidin-1-yl]pyrimidin-2-yl]amino]ethyl]pyrimidin-5-yl]phenyl]prop-2-enamide has a molecular weight of 974.14 g/mol, XLogP of 8.70, 17 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[methyl-[2-[(1S)-1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]pyrimidin-5-yl]amino]phenyl]prop-2-enamide;N-[3-[2-[(1S)-1-[[4-[(5R)-2-oxo-5-propan-2-ylpyrrolidin-1-yl]pyrimidin-2-yl]amino]ethyl]pyrimidin-5-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 159828916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).