2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[[6-(2-methoxyethylamino)-3-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile

C26H29FN8O4 — CID 118979951

About 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[[6-(2-methoxyethylamino)-3-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile

2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[[6-(2-methoxyethylamino)-3-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 118979951) has the molecular formula C26H29FN8O4 and a molecular weight of 536.57 g/mol. Its IUPAC name is 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[[6-(2-methoxyethylamino)-3-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[[6-(2-methoxyethylamino)-3-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile
• PubChem CID: 118979951
• Molecular Formula: C26H29FN8O4
• Molecular Weight: 536.57 g/mol
• Exact Mass: 536.23
• IUPAC Name: 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[[6-(2-methoxyethylamino)-3-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile
• SMILES: COCCNc1ccc(Nc2ncnc(-c3ccc(O[C@H]4CCN(C(=O)[C@H](C)O)C[C@H]4F)c(C#N)c3)n2)cn1
• InChI: InChI=1S/C26H29FN8O4/c1-16(36)25(37)35-9-7-22(20(27)14-35)39-21-5-3-17(11-18(21)12-28)24-31-15-32-26(34-24)33-19-4-6-23(30-13-19)29-8-10-38-2/h3-6,11,13,15-16,20,22,36H,7-10,14H2,1-2H3,(H,29,30)(H,31,32,33,34)/t16-,20+,22-/m0/s1
• InChIKey: ZNTAAWCMFQAOKC-AQKFKSFVSA-N
• XLogP: 2.31
• TPSA: 158.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.57
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[[6-(2-methoxyethylamino)-3-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile (CID 118979951) is 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[[6-(2-methoxyethylamino)-3-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile.

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

The canonical SMILES for 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[[6-(2-methoxyethylamino)-3-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile is COCCNc1ccc(Nc2ncnc(-c3ccc(O[C@H]4CCN(C(=O)[C@H](C)O)C[C@H]4F)c(C#N)c3)n2)cn1.

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

The InChIKey is ZNTAAWCMFQAOKC-AQKFKSFVSA-N. The full InChI is InChI=1S/C26H29FN8O4/c1-16(36)25(37)35-9-7-22(20(27)14-35)39-21-5-3-17(11-18(21)12-28)24-31-15-32-26(34-24)33-19-4-6-23(30-13-19)29-8-10-38-2/h3-6,11,13,15-16,20,22,36H,7-10,14H2,1-2H3,(H,29,30)(H,31,32,33,34)/t16-,20+,22-/m0/s1.

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

2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[[6-(2-methoxyethylamino)-3-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 536.57 g/mol, XLogP of 2.31, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[[6-(2-methoxyethylamino)-3-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 118979951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).