4-propan-2-yl-3-[2-[[(1S)-1-[2-(1-prop-2-enoylpiperidin-4-yl)oxypyrimidin-5-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one

C24H31N7O4 — CID 166912982

About 4-propan-2-yl-3-[2-[[(1S)-1-[2-(1-prop-2-enoylpiperidin-4-yl)oxypyrimidin-5-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one

4-propan-2-yl-3-[2-[[(1S)-1-[2-(1-prop-2-enoylpiperidin-4-yl)oxypyrimidin-5-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one (PubChem CID 166912982) has the molecular formula C24H31N7O4 and a molecular weight of 481.56 g/mol. Its IUPAC name is 4-propan-2-yl-3-[2-[[(1S)-1-[2-(1-prop-2-enoylpiperidin-4-yl)oxypyrimidin-5-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: 4-propan-2-yl-3-[2-[[(1S)-1-[2-(1-prop-2-enoylpiperidin-4-yl)oxypyrimidin-5-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
• PubChem CID: 166912982
• Molecular Formula: C24H31N7O4
• Molecular Weight: 481.56 g/mol
• Exact Mass: 481.24
• IUPAC Name: 4-propan-2-yl-3-[2-[[(1S)-1-[2-(1-prop-2-enoylpiperidin-4-yl)oxypyrimidin-5-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
• SMILES: C=CC(=O)N1CCC(Oc2ncc([C@H](C)Nc3nccc(N4C(=O)OCC4C(C)C)n3)cn2)CC1
• InChI: InChI=1S/C24H31N7O4/c1-5-21(32)30-10-7-18(8-11-30)35-23-26-12-17(13-27-23)16(4)28-22-25-9-6-20(29-22)31-19(15(2)3)14-34-24(31)33/h5-6,9,12-13,15-16,18-19H,1,7-8,10-11,14H2,2-4H3,(H,25,28,29)/t16-,19?/m0/s1
• InChIKey: ZFKKRAUMVZAEEW-UCFFOFKASA-N
• XLogP: 2.98
• TPSA: 122.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.56
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	1
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 4-propan-2-yl-3-[2-[[(1S)-1-[2-(1-prop-2-enoylpiperidin-4-yl)oxypyrimidin-5-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?

The IUPAC name of 4-propan-2-yl-3-[2-[[(1S)-1-[2-(1-prop-2-enoylpiperidin-4-yl)oxypyrimidin-5-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one (CID 166912982) is 4-propan-2-yl-3-[2-[[(1S)-1-[2-(1-prop-2-enoylpiperidin-4-yl)oxypyrimidin-5-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one.

What is the SMILES notation for 4-propan-2-yl-3-[2-[[(1S)-1-[2-(1-prop-2-enoylpiperidin-4-yl)oxypyrimidin-5-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?

The canonical SMILES for 4-propan-2-yl-3-[2-[[(1S)-1-[2-(1-prop-2-enoylpiperidin-4-yl)oxypyrimidin-5-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one is C=CC(=O)N1CCC(Oc2ncc([C@H](C)Nc3nccc(N4C(=O)OCC4C(C)C)n3)cn2)CC1.

What is the InChIKey of 4-propan-2-yl-3-[2-[[(1S)-1-[2-(1-prop-2-enoylpiperidin-4-yl)oxypyrimidin-5-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?

The InChIKey is ZFKKRAUMVZAEEW-UCFFOFKASA-N. The full InChI is InChI=1S/C24H31N7O4/c1-5-21(32)30-10-7-18(8-11-30)35-23-26-12-17(13-27-23)16(4)28-22-25-9-6-20(29-22)31-19(15(2)3)14-34-24(31)33/h5-6,9,12-13,15-16,18-19H,1,7-8,10-11,14H2,2-4H3,(H,25,28,29)/t16-,19?/m0/s1.

What are the key properties of 4-propan-2-yl-3-[2-[[(1S)-1-[2-(1-prop-2-enoylpiperidin-4-yl)oxypyrimidin-5-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?

4-propan-2-yl-3-[2-[[(1S)-1-[2-(1-prop-2-enoylpiperidin-4-yl)oxypyrimidin-5-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one has a molecular weight of 481.56 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-propan-2-yl-3-[2-[[(1S)-1-[2-(1-prop-2-enoylpiperidin-4-yl)oxypyrimidin-5-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 166912982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).