1-[(3S)-3-[[5-fluoro-2-(4-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one

C19H22FN5O2 — CID 164785109

IUPAC1-[(3S)-3-[[5-fluoro-2-(4-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@H](Nc2nc(Nc3ccc(OC)cc3)ncc2F)C1
InChIInChI=1S/C19H22FN5O2/c1-3-17(26)25-10-4-5-14(12-25)22-18-16(20)11-21-19(24-18)23-13-6-8-15(27-2)9-7-13/h3,6-9,11,14H,1,4-5,10,12H2,2H3,(H2,21,22,23,24)/t14-/m0/s1
InChIKeyBSGQCGPLYCUUAR-AWEZNQCLSA-N
MW371.42 g/mol
LogP2.96
Rot. Bonds6

About 1-[(3S)-3-[[5-fluoro-2-(4-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one

1-[(3S)-3-[[5-fluoro-2-(4-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 164785109) has the molecular formula C19H22FN5O2 and a molecular weight of 371.42 g/mol. Its IUPAC name is 1-[(3S)-3-[[5-fluoro-2-(4-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[[5-fluoro-2-(4-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
PubChem CID164785109
Molecular FormulaC19H22FN5O2
Molecular Weight371.42 g/mol
Exact Mass371.18
IUPAC Name1-[(3S)-3-[[5-fluoro-2-(4-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@H](Nc2nc(Nc3ccc(OC)cc3)ncc2F)C1
InChIInChI=1S/C19H22FN5O2/c1-3-17(26)25-10-4-5-14(12-25)22-18-16(20)11-21-19(24-18)23-13-6-8-15(27-2)9-7-13/h3,6-9,11,14H,1,4-5,10,12H2,2H3,(H2,21,22,23,24)/t14-/m0/s1
InChIKeyBSGQCGPLYCUUAR-AWEZNQCLSA-N
XLogP2.96
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(3S)-3-[[5-fluoro-2-(4-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3S)-3-[[5-fluoro-2-(4-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one (CID 164785109) is 1-[(3S)-3-[[5-fluoro-2-(4-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S)-3-[[5-fluoro-2-(4-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S)-3-[[5-fluoro-2-(4-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@H](Nc2nc(Nc3ccc(OC)cc3)ncc2F)C1.
What is the InChIKey of 1-[(3S)-3-[[5-fluoro-2-(4-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is BSGQCGPLYCUUAR-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H22FN5O2/c1-3-17(26)25-10-4-5-14(12-25)22-18-16(20)11-21-19(24-18)23-13-6-8-15(27-2)9-7-13/h3,6-9,11,14H,1,4-5,10,12H2,2H3,(H2,21,22,23,24)/t14-/m0/s1.
What are the key properties of 1-[(3S)-3-[[5-fluoro-2-(4-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
1-[(3S)-3-[[5-fluoro-2-(4-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 371.42 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[[5-fluoro-2-(4-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 164785109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).