1-[2-[3-[[5-fluoro-4-[(3R)-1-prop-2-enoylpiperidin-3-yl]oxypyrimidin-2-yl]amino]phenoxy]ethyl]pyrrolidin-2-one

C24H28FN5O4 — CID 59174550

IUPAC1-[2-[3-[[5-fluoro-4-[(3R)-1-prop-2-enoylpiperidin-3-yl]oxypyrimidin-2-yl]amino]phenoxy]ethyl]pyrrolidin-2-one
SMILESC=CC(=O)N1CCC[C@@H](Oc2nc(Nc3cccc(OCCN4CCCC4=O)c3)ncc2F)C1
InChIInChI=1S/C24H28FN5O4/c1-2-21(31)30-11-4-8-19(16-30)34-23-20(25)15-26-24(28-23)27-17-6-3-7-18(14-17)33-13-12-29-10-5-9-22(29)32/h2-3,6-7,14-15,19H,1,4-5,8-13,16H2,(H,26,27,28)/t19-/m1/s1
InChIKeyZVUWDZICRBMEQZ-LJQANCHMSA-N
MW469.52 g/mol
LogP2.92
Rot. Bonds9

About 1-[2-[3-[[5-fluoro-4-[(3R)-1-prop-2-enoylpiperidin-3-yl]oxypyrimidin-2-yl]amino]phenoxy]ethyl]pyrrolidin-2-one

1-[2-[3-[[5-fluoro-4-[(3R)-1-prop-2-enoylpiperidin-3-yl]oxypyrimidin-2-yl]amino]phenoxy]ethyl]pyrrolidin-2-one (PubChem CID 59174550) has the molecular formula C24H28FN5O4 and a molecular weight of 469.52 g/mol. Its IUPAC name is 1-[2-[3-[[5-fluoro-4-[(3R)-1-prop-2-enoylpiperidin-3-yl]oxypyrimidin-2-yl]amino]phenoxy]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[3-[[5-fluoro-4-[(3R)-1-prop-2-enoylpiperidin-3-yl]oxypyrimidin-2-yl]amino]phenoxy]ethyl]pyrrolidin-2-one
PubChem CID59174550
Molecular FormulaC24H28FN5O4
Molecular Weight469.52 g/mol
Exact Mass469.21
IUPAC Name1-[2-[3-[[5-fluoro-4-[(3R)-1-prop-2-enoylpiperidin-3-yl]oxypyrimidin-2-yl]amino]phenoxy]ethyl]pyrrolidin-2-one
SMILESC=CC(=O)N1CCC[C@@H](Oc2nc(Nc3cccc(OCCN4CCCC4=O)c3)ncc2F)C1
InChIInChI=1S/C24H28FN5O4/c1-2-21(31)30-11-4-8-19(16-30)34-23-20(25)15-26-24(28-23)27-17-6-3-7-18(14-17)33-13-12-29-10-5-9-22(29)32/h2-3,6-7,14-15,19H,1,4-5,8-13,16H2,(H,26,27,28)/t19-/m1/s1
InChIKeyZVUWDZICRBMEQZ-LJQANCHMSA-N
XLogP2.92
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[[5-fluoro-4-[(3R)-1-prop-2-enoylpiperidin-3-yl]oxypyrimidin-2-yl]amino]phenoxy]ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[3-[[5-fluoro-4-[(3R)-1-prop-2-enoylpiperidin-3-yl]oxypyrimidin-2-yl]amino]phenoxy]ethyl]pyrrolidin-2-one (CID 59174550) is 1-[2-[3-[[5-fluoro-4-[(3R)-1-prop-2-enoylpiperidin-3-yl]oxypyrimidin-2-yl]amino]phenoxy]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[3-[[5-fluoro-4-[(3R)-1-prop-2-enoylpiperidin-3-yl]oxypyrimidin-2-yl]amino]phenoxy]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[3-[[5-fluoro-4-[(3R)-1-prop-2-enoylpiperidin-3-yl]oxypyrimidin-2-yl]amino]phenoxy]ethyl]pyrrolidin-2-one is C=CC(=O)N1CCC[C@@H](Oc2nc(Nc3cccc(OCCN4CCCC4=O)c3)ncc2F)C1.
What is the InChIKey of 1-[2-[3-[[5-fluoro-4-[(3R)-1-prop-2-enoylpiperidin-3-yl]oxypyrimidin-2-yl]amino]phenoxy]ethyl]pyrrolidin-2-one?
The InChIKey is ZVUWDZICRBMEQZ-LJQANCHMSA-N. The full InChI is InChI=1S/C24H28FN5O4/c1-2-21(31)30-11-4-8-19(16-30)34-23-20(25)15-26-24(28-23)27-17-6-3-7-18(14-17)33-13-12-29-10-5-9-22(29)32/h2-3,6-7,14-15,19H,1,4-5,8-13,16H2,(H,26,27,28)/t19-/m1/s1.
What are the key properties of 1-[2-[3-[[5-fluoro-4-[(3R)-1-prop-2-enoylpiperidin-3-yl]oxypyrimidin-2-yl]amino]phenoxy]ethyl]pyrrolidin-2-one?
1-[2-[3-[[5-fluoro-4-[(3R)-1-prop-2-enoylpiperidin-3-yl]oxypyrimidin-2-yl]amino]phenoxy]ethyl]pyrrolidin-2-one has a molecular weight of 469.52 g/mol, XLogP of 2.92, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[[5-fluoro-4-[(3R)-1-prop-2-enoylpiperidin-3-yl]oxypyrimidin-2-yl]amino]phenoxy]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 59174550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).