1-[(3R)-3-[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one

C18H18ClFN4O2 — CID 59174676

IUPAC1-[(3R)-3-[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](Oc2nc(Nc3cccc(Cl)c3)ncc2F)C1
InChIInChI=1S/C18H18ClFN4O2/c1-2-16(25)24-8-4-7-14(11-24)26-17-15(20)10-21-18(23-17)22-13-6-3-5-12(19)9-13/h2-3,5-6,9-10,14H,1,4,7-8,11H2,(H,21,22,23)/t14-/m1/s1
InChIKeyBRXMKPZBAHMBMJ-CQSZACIVSA-N
MW376.82 g/mol
LogP3.57
Rot. Bonds5

About 1-[(3R)-3-[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one (PubChem CID 59174676) has the molecular formula C18H18ClFN4O2 and a molecular weight of 376.82 g/mol. Its IUPAC name is 1-[(3R)-3-[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one
PubChem CID59174676
Molecular FormulaC18H18ClFN4O2
Molecular Weight376.82 g/mol
Exact Mass376.11
IUPAC Name1-[(3R)-3-[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](Oc2nc(Nc3cccc(Cl)c3)ncc2F)C1
InChIInChI=1S/C18H18ClFN4O2/c1-2-16(25)24-8-4-7-14(11-24)26-17-15(20)10-21-18(23-17)22-13-6-3-5-12(19)9-13/h2-3,5-6,9-10,14H,1,4,7-8,11H2,(H,21,22,23)/t14-/m1/s1
InChIKeyBRXMKPZBAHMBMJ-CQSZACIVSA-N
XLogP3.57
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.82
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[3-[[5-fluoro-4-[(3R)-1-prop-2-enoylpiperidin-3-yl]oxypyrimidin-2-yl]amino]phenoxy]ethyl]pyrrolidin-2-one
CID 59174550
1-[(3S)-3-[[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]methyl]piperidin-1-yl]prop-2-en-1-one
CID 129012892
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-[(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
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-[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-[[2-[[2-(deuteriomethyl)-1,3-dihydroisoindol-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 121375405
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
tert-butyl 5-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]-1,3-dihydroisoindole-2-carboxylate
CID 121375568
1-[3-[[2-[3-ethyl-4-(2-methylpropyl)anilino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 145095391
1-[(3R)-3-[[2-[(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 121375384
1-[(3R)-3-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 122470528

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one (CID 59174676) is 1-[(3R)-3-[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@@H](Oc2nc(Nc3cccc(Cl)c3)ncc2F)C1.
What is the InChIKey of 1-[(3R)-3-[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one?
The InChIKey is BRXMKPZBAHMBMJ-CQSZACIVSA-N. The full InChI is InChI=1S/C18H18ClFN4O2/c1-2-16(25)24-8-4-7-14(11-24)26-17-15(20)10-21-18(23-17)22-13-6-3-5-12(19)9-13/h2-3,5-6,9-10,14H,1,4,7-8,11H2,(H,21,22,23)/t14-/m1/s1.
What are the key properties of 1-[(3R)-3-[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one has a molecular weight of 376.82 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 59174676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).