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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Related Compounds

1-[(3R)-3-[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 59174676
N-cyclopropyl-2-(3-methoxyanilino)-4-[3-(prop-2-enoylamino)phenoxy]pyrimidine-5-carboxamide;N-cyclopropyl-2-[(6-methoxy-3-pyridinyl)amino]-4-[3-(prop-2-enoylamino)phenoxy]pyrimidine-5-carboxamide;1-[3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;2-(3-methoxyanilino)-4-[3-(prop-2-enoylamino)phenoxy]pyrimidine-5-carboxamide
CID 159386999
1-[(3S)-3-[[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]methyl]piperidin-1-yl]prop-2-en-1-one
CID 129012892
N-[[4-[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide
CID 122463681
1-[3-[[5-fluoro-2-[(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 121375499
7-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]-2-methyl-4,5-dihydro-3H-2-benzazepin-1-one
CID 121375451
1-[3-[[5-fluoro-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 121375547
1-[(3R)-3-[[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 121375439
1-[(3R)-3-[[5-fluoro-2-[[2-(oxetan-3-ylmethyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 121375468
2-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethyl 4-methylpiperazine-1-carbodithioate
CID 155514194
1-[3-[[2-[[2-(2,2-dimethylpropyl)-1,3-dihydroisoindol-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 121375498
(1S,2S,3R,4R)-3-[[5-fluoro-2-[3-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 59381829

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).