1-[(2S,5R)-5-[4-[(2-fluoro-4-pyridinyl)amino]-6-(5-hydroxy-3-pyridinyl)pyrimidin-2-yl]-2-methylpiperidin-1-yl]ethanone

C22H23FN6O2 — CID 166915004

IUPAC1-[(2S,5R)-5-[4-[(2-fluoro-4-pyridinyl)amino]-6-(5-hydroxy-3-pyridinyl)pyrimidin-2-yl]-2-methylpiperidin-1-yl]ethanone
SMILESCC(=O)N1C[C@H](c2nc(Nc3ccnc(F)c3)cc(-c3cncc(O)c3)n2)CC[C@@H]1C
InChIInChI=1S/C22H23FN6O2/c1-13-3-4-15(12-29(13)14(2)30)22-27-19(16-7-18(31)11-24-10-16)9-21(28-22)26-17-5-6-25-20(23)8-17/h5-11,13,15,31H,3-4,12H2,1-2H3,(H,25,26,27,28)/t13-,15+/m0/s1
InChIKeyATDHSSLJNBWCGK-DZGCQCFKSA-N
MW422.46 g/mol
LogP3.64
Rot. Bonds4

About 1-[(2S,5R)-5-[4-[(2-fluoro-4-pyridinyl)amino]-6-(5-hydroxy-3-pyridinyl)pyrimidin-2-yl]-2-methylpiperidin-1-yl]ethanone

1-[(2S,5R)-5-[4-[(2-fluoro-4-pyridinyl)amino]-6-(5-hydroxy-3-pyridinyl)pyrimidin-2-yl]-2-methylpiperidin-1-yl]ethanone (PubChem CID 166915004) has the molecular formula C22H23FN6O2 and a molecular weight of 422.46 g/mol. Its IUPAC name is 1-[(2S,5R)-5-[4-[(2-fluoro-4-pyridinyl)amino]-6-(5-hydroxy-3-pyridinyl)pyrimidin-2-yl]-2-methylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,5R)-5-[4-[(2-fluoro-4-pyridinyl)amino]-6-(5-hydroxy-3-pyridinyl)pyrimidin-2-yl]-2-methylpiperidin-1-yl]ethanone
PubChem CID166915004
Molecular FormulaC22H23FN6O2
Molecular Weight422.46 g/mol
Exact Mass422.19
IUPAC Name1-[(2S,5R)-5-[4-[(2-fluoro-4-pyridinyl)amino]-6-(5-hydroxy-3-pyridinyl)pyrimidin-2-yl]-2-methylpiperidin-1-yl]ethanone
SMILESCC(=O)N1C[C@H](c2nc(Nc3ccnc(F)c3)cc(-c3cncc(O)c3)n2)CC[C@@H]1C
InChIInChI=1S/C22H23FN6O2/c1-13-3-4-15(12-29(13)14(2)30)22-27-19(16-7-18(31)11-24-10-16)9-21(28-22)26-17-5-6-25-20(23)8-17/h5-11,13,15,31H,3-4,12H2,1-2H3,(H,25,26,27,28)/t13-,15+/m0/s1
InChIKeyATDHSSLJNBWCGK-DZGCQCFKSA-N
XLogP3.64
TPSA104.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5R)-5-[4-[(2-fluoro-4-pyridinyl)amino]-6-(5-hydroxy-3-pyridinyl)pyrimidin-2-yl]-2-methylpiperidin-1-yl]ethanone?
The IUPAC name of 1-[(2S,5R)-5-[4-[(2-fluoro-4-pyridinyl)amino]-6-(5-hydroxy-3-pyridinyl)pyrimidin-2-yl]-2-methylpiperidin-1-yl]ethanone (CID 166915004) is 1-[(2S,5R)-5-[4-[(2-fluoro-4-pyridinyl)amino]-6-(5-hydroxy-3-pyridinyl)pyrimidin-2-yl]-2-methylpiperidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S,5R)-5-[4-[(2-fluoro-4-pyridinyl)amino]-6-(5-hydroxy-3-pyridinyl)pyrimidin-2-yl]-2-methylpiperidin-1-yl]ethanone?
The canonical SMILES for 1-[(2S,5R)-5-[4-[(2-fluoro-4-pyridinyl)amino]-6-(5-hydroxy-3-pyridinyl)pyrimidin-2-yl]-2-methylpiperidin-1-yl]ethanone is CC(=O)N1C[C@H](c2nc(Nc3ccnc(F)c3)cc(-c3cncc(O)c3)n2)CC[C@@H]1C.
What is the InChIKey of 1-[(2S,5R)-5-[4-[(2-fluoro-4-pyridinyl)amino]-6-(5-hydroxy-3-pyridinyl)pyrimidin-2-yl]-2-methylpiperidin-1-yl]ethanone?
The InChIKey is ATDHSSLJNBWCGK-DZGCQCFKSA-N. The full InChI is InChI=1S/C22H23FN6O2/c1-13-3-4-15(12-29(13)14(2)30)22-27-19(16-7-18(31)11-24-10-16)9-21(28-22)26-17-5-6-25-20(23)8-17/h5-11,13,15,31H,3-4,12H2,1-2H3,(H,25,26,27,28)/t13-,15+/m0/s1.
What are the key properties of 1-[(2S,5R)-5-[4-[(2-fluoro-4-pyridinyl)amino]-6-(5-hydroxy-3-pyridinyl)pyrimidin-2-yl]-2-methylpiperidin-1-yl]ethanone?
1-[(2S,5R)-5-[4-[(2-fluoro-4-pyridinyl)amino]-6-(5-hydroxy-3-pyridinyl)pyrimidin-2-yl]-2-methylpiperidin-1-yl]ethanone has a molecular weight of 422.46 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5R)-5-[4-[(2-fluoro-4-pyridinyl)amino]-6-(5-hydroxy-3-pyridinyl)pyrimidin-2-yl]-2-methylpiperidin-1-yl]ethanone is sourced from PubChem (CID 166915004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).