1-[(3S)-3-[[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]methyl]piperidin-1-yl]prop-2-en-1-one

C19H20ClFN4O — CID 129012892

IUPAC1-[(3S)-3-[[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]methyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](Cc2nc(Nc3cccc(Cl)c3)ncc2F)C1
InChIInChI=1S/C19H20ClFN4O/c1-2-18(26)25-8-4-5-13(12-25)9-17-16(21)11-22-19(24-17)23-15-7-3-6-14(20)10-15/h2-3,6-7,10-11,13H,1,4-5,8-9,12H2,(H,22,23,24)/t13-/m0/s1
InChIKeyUNVGSYGDRZUQIJ-ZDUSSCGKSA-N
MW374.85 g/mol
LogP3.98
Rot. Bonds5

About 1-[(3S)-3-[[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]methyl]piperidin-1-yl]prop-2-en-1-one

1-[(3S)-3-[[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]methyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 129012892) has the molecular formula C19H20ClFN4O and a molecular weight of 374.85 g/mol. Its IUPAC name is 1-[(3S)-3-[[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]methyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]methyl]piperidin-1-yl]prop-2-en-1-one
PubChem CID129012892
Molecular FormulaC19H20ClFN4O
Molecular Weight374.85 g/mol
Exact Mass374.13
IUPAC Name1-[(3S)-3-[[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]methyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](Cc2nc(Nc3cccc(Cl)c3)ncc2F)C1
InChIInChI=1S/C19H20ClFN4O/c1-2-18(26)25-8-4-5-13(12-25)9-17-16(21)11-22-19(24-17)23-15-7-3-6-14(20)10-15/h2-3,6-7,10-11,13H,1,4-5,8-9,12H2,(H,22,23,24)/t13-/m0/s1
InChIKeyUNVGSYGDRZUQIJ-ZDUSSCGKSA-N
XLogP3.98
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.85
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
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-[2-[3-[[5-fluoro-4-[(3R)-1-prop-2-enoylpiperidin-3-yl]oxypyrimidin-2-yl]amino]phenoxy]ethyl]pyrrolidin-2-one
CID 59174550
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-[(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-[3-[(2-chloro-6-fluorophenyl)methyl]azetidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
CID 166412990
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
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-[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 (3S)-3-[[5-fluoro-2-[(5-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]methyl]piperidine-1-carboxylate
CID 124978162
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

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]methyl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3S)-3-[[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]methyl]piperidin-1-yl]prop-2-en-1-one (CID 129012892) is 1-[(3S)-3-[[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]methyl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S)-3-[[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]methyl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S)-3-[[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]methyl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@@H](Cc2nc(Nc3cccc(Cl)c3)ncc2F)C1.
What is the InChIKey of 1-[(3S)-3-[[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]methyl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is UNVGSYGDRZUQIJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H20ClFN4O/c1-2-18(26)25-8-4-5-13(12-25)9-17-16(21)11-22-19(24-17)23-15-7-3-6-14(20)10-15/h2-3,6-7,10-11,13H,1,4-5,8-9,12H2,(H,22,23,24)/t13-/m0/s1.
What are the key properties of 1-[(3S)-3-[[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]methyl]piperidin-1-yl]prop-2-en-1-one?
1-[(3S)-3-[[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]methyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 374.85 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]methyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 129012892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).