2-[(3S,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile

C29H32FN7O5 — CID 118979724

About 2-[(3S,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile

2-[(3S,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 118979724) has the molecular formula C29H32FN7O5 and a molecular weight of 577.62 g/mol. Its IUPAC name is 2-[(3S,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[(3S,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
• PubChem CID: 118979724
• Molecular Formula: C29H32FN7O5
• Molecular Weight: 577.62 g/mol
• Exact Mass: 577.24
• IUPAC Name: 2-[(3S,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
• SMILES: C[C@H](O)C(=O)N1CC[C@H](Oc2ccc(-c3ncnc(Nc4ccc(N5CCO[C@@H](CO)C5)cc4)n3)cc2C#N)[C@@H](F)C1
• InChI: InChI=1S/C29H32FN7O5/c1-18(39)28(40)37-9-8-26(24(30)15-37)42-25-7-2-19(12-20(25)13-31)27-32-17-33-29(35-27)34-21-3-5-22(6-4-21)36-10-11-41-23(14-36)16-38/h2-7,12,17-18,23-24,26,38-39H,8-11,14-16H2,1H3,(H,32,33,34,35)/t18-,23+,24-,26-/m0/s1
• InChIKey: FUNROEZBQUMBPC-IQRAPHIASA-N
• XLogP: 2.05
• TPSA: 156.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.62
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?

The IUPAC name of 2-[(3S,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (CID 118979724) is 2-[(3S,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile.

What is the SMILES notation for 2-[(3S,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?

The canonical SMILES for 2-[(3S,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is C[C@H](O)C(=O)N1CC[C@H](Oc2ccc(-c3ncnc(Nc4ccc(N5CCO[C@@H](CO)C5)cc4)n3)cc2C#N)[C@@H](F)C1.

What is the InChIKey of 2-[(3S,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?

The InChIKey is FUNROEZBQUMBPC-IQRAPHIASA-N. The full InChI is InChI=1S/C29H32FN7O5/c1-18(39)28(40)37-9-8-26(24(30)15-37)42-25-7-2-19(12-20(25)13-31)27-32-17-33-29(35-27)34-21-3-5-22(6-4-21)36-10-11-41-23(14-36)16-38/h2-7,12,17-18,23-24,26,38-39H,8-11,14-16H2,1H3,(H,32,33,34,35)/t18-,23+,24-,26-/m0/s1.

What are the key properties of 2-[(3S,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?

2-[(3S,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 577.62 g/mol, XLogP of 2.05, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 118979724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).