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

C29H33FN8O3 — CID 118979973

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

2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-(4-methylpiperazin-1-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 118979973) has the molecular formula C29H33FN8O3 and a molecular weight of 560.63 g/mol. Its IUPAC name is 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-(4-methylpiperazin-1-yl)anilino]-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-[4-(4-methylpiperazin-1-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile
• PubChem CID: 118979973
• Molecular Formula: C29H33FN8O3
• Molecular Weight: 560.63 g/mol
• Exact Mass: 560.27
• IUPAC Name: 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-(4-methylpiperazin-1-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile
• SMILES: C[C@H](O)C(=O)N1CC[C@H](Oc2ccc(-c3ncnc(Nc4ccc(N5CCN(C)CC5)cc4)n3)cc2C#N)[C@H](F)C1
• InChI: InChI=1S/C29H33FN8O3/c1-19(39)28(40)38-10-9-26(24(30)17-38)41-25-8-3-20(15-21(25)16-31)27-32-18-33-29(35-27)34-22-4-6-23(7-5-22)37-13-11-36(2)12-14-37/h3-8,15,18-19,24,26,39H,9-14,17H2,1-2H3,(H,32,33,34,35)/t19-,24+,26-/m0/s1
• InChIKey: GXQGKKMBPCIISM-LNXUECGXSA-N
• XLogP: 2.60
• TPSA: 130.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.63
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-(4-methylpiperazin-1-yl)anilino]-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-[4-(4-methylpiperazin-1-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile (CID 118979973) is 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-(4-methylpiperazin-1-yl)anilino]-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-[4-(4-methylpiperazin-1-yl)anilino]-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-[4-(4-methylpiperazin-1-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile is C[C@H](O)C(=O)N1CC[C@H](Oc2ccc(-c3ncnc(Nc4ccc(N5CCN(C)CC5)cc4)n3)cc2C#N)[C@H](F)C1.

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

The InChIKey is GXQGKKMBPCIISM-LNXUECGXSA-N. The full InChI is InChI=1S/C29H33FN8O3/c1-19(39)28(40)38-10-9-26(24(30)17-38)41-25-8-3-20(15-21(25)16-31)27-32-18-33-29(35-27)34-22-4-6-23(7-5-22)37-13-11-36(2)12-14-37/h3-8,15,18-19,24,26,39H,9-14,17H2,1-2H3,(H,32,33,34,35)/t19-,24+,26-/m0/s1.

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

2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-(4-methylpiperazin-1-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 560.63 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 10 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-[4-(4-methylpiperazin-1-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 118979973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).