2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[[2-(2-hydroxypropan-2-yl)-4-pyridinyl]amino]pyrimidin-4-yl]benzonitrile

C26H27FN6O4 — CID 121247153

About 2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[[2-(2-hydroxypropan-2-yl)-4-pyridinyl]amino]pyrimidin-4-yl]benzonitrile

2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[[2-(2-hydroxypropan-2-yl)-4-pyridinyl]amino]pyrimidin-4-yl]benzonitrile (PubChem CID 121247153) has the molecular formula C26H27FN6O4 and a molecular weight of 506.54 g/mol. Its IUPAC name is 2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[[2-(2-hydroxypropan-2-yl)-4-pyridinyl]amino]pyrimidin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[[2-(2-hydroxypropan-2-yl)-4-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
• PubChem CID: 121247153
• Molecular Formula: C26H27FN6O4
• Molecular Weight: 506.54 g/mol
• Exact Mass: 506.21
• IUPAC Name: 2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[[2-(2-hydroxypropan-2-yl)-4-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
• SMILES: CC(C)(O)c1cc(Nc2cc(-c3ccc(O[C@H]4CCN(C(=O)CO)C[C@H]4F)c(C#N)c3)ncn2)ccn1
• InChI: InChI=1S/C26H27FN6O4/c1-26(2,36)23-10-18(5-7-29-23)32-24-11-20(30-15-31-24)16-3-4-21(17(9-16)12-28)37-22-6-8-33(13-19(22)27)25(35)14-34/h3-5,7,9-11,15,19,22,34,36H,6,8,13-14H2,1-2H3,(H,29,30,31,32)/t19-,22+/m1/s1
• InChIKey: REBQUOYVYPRVHE-KNQAVFIVSA-N
• XLogP: 2.69
• TPSA: 144.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.54
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[[2-(2-hydroxypropan-2-yl)-4-pyridinyl]amino]pyrimidin-4-yl]benzonitrile?

The IUPAC name of 2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[[2-(2-hydroxypropan-2-yl)-4-pyridinyl]amino]pyrimidin-4-yl]benzonitrile (CID 121247153) is 2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[[2-(2-hydroxypropan-2-yl)-4-pyridinyl]amino]pyrimidin-4-yl]benzonitrile.

What is the SMILES notation for 2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[[2-(2-hydroxypropan-2-yl)-4-pyridinyl]amino]pyrimidin-4-yl]benzonitrile?

The canonical SMILES for 2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[[2-(2-hydroxypropan-2-yl)-4-pyridinyl]amino]pyrimidin-4-yl]benzonitrile is CC(C)(O)c1cc(Nc2cc(-c3ccc(O[C@H]4CCN(C(=O)CO)C[C@H]4F)c(C#N)c3)ncn2)ccn1.

What is the InChIKey of 2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[[2-(2-hydroxypropan-2-yl)-4-pyridinyl]amino]pyrimidin-4-yl]benzonitrile?

The InChIKey is REBQUOYVYPRVHE-KNQAVFIVSA-N. The full InChI is InChI=1S/C26H27FN6O4/c1-26(2,36)23-10-18(5-7-29-23)32-24-11-20(30-15-31-24)16-3-4-21(17(9-16)12-28)37-22-6-8-33(13-19(22)27)25(35)14-34/h3-5,7,9-11,15,19,22,34,36H,6,8,13-14H2,1-2H3,(H,29,30,31,32)/t19-,22+/m1/s1.

What are the key properties of 2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[[2-(2-hydroxypropan-2-yl)-4-pyridinyl]amino]pyrimidin-4-yl]benzonitrile?

2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[[2-(2-hydroxypropan-2-yl)-4-pyridinyl]amino]pyrimidin-4-yl]benzonitrile has a molecular weight of 506.54 g/mol, XLogP of 2.69, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[[2-(2-hydroxypropan-2-yl)-4-pyridinyl]amino]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 121247153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).