2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[4-[(3R)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile;methane

C32H39FN8O4 — CID 158009114

About 2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[4-[(3R)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile;methane

2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[4-[(3R)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile;methane (PubChem CID 158009114) has the molecular formula C32H39FN8O4 and a molecular weight of 618.71 g/mol. Its IUPAC name is 2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[4-[(3R)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile;methane.

Molecular Properties

• Compound Name: 2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[4-[(3R)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile;methane
• PubChem CID: 158009114
• Molecular Formula: C32H39FN8O4
• Molecular Weight: 618.71 g/mol
• Exact Mass: 618.31
• IUPAC Name: 2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[4-[(3R)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile;methane
• SMILES: C.C[C@@H]1CN(c2ccc(Nc3ncnc(-c4ccc(O[C@H]5CCN(C(=O)CO)C[C@H]5F)c(C#N)c4)n3)cc2)CCN1C1COC1
• InChI: InChI=1S/C31H35FN8O4.CH4/c1-20-14-38(10-11-40(20)25-17-43-18-25)24-5-3-23(4-6-24)36-31-35-19-34-30(37-31)21-2-7-27(22(12-21)13-33)44-28-8-9-39(15-26(28)32)29(42)16-41;/h2-7,12,19-20,25-26,28,41H,8-11,14-18H2,1H3,(H,34,35,36,37);1H4/t20-,26-,28+;/m1./s1
• InChIKey: FEQWSJPZQHFYSM-GFSVRASPSA-N
• XLogP: 3.01
• TPSA: 139.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.71
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
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-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[4-[(3R)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile;methane?

The IUPAC name of 2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[4-[(3R)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile;methane (CID 158009114) is 2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[4-[(3R)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile;methane.

What is the SMILES notation for 2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[4-[(3R)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile;methane?

The canonical SMILES for 2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[4-[(3R)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile;methane is C.C[C@@H]1CN(c2ccc(Nc3ncnc(-c4ccc(O[C@H]5CCN(C(=O)CO)C[C@H]5F)c(C#N)c4)n3)cc2)CCN1C1COC1.

What is the InChIKey of 2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[4-[(3R)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile;methane?

The InChIKey is FEQWSJPZQHFYSM-GFSVRASPSA-N. The full InChI is InChI=1S/C31H35FN8O4.CH4/c1-20-14-38(10-11-40(20)25-17-43-18-25)24-5-3-23(4-6-24)36-31-35-19-34-30(37-31)21-2-7-27(22(12-21)13-33)44-28-8-9-39(15-26(28)32)29(42)16-41;/h2-7,12,19-20,25-26,28,41H,8-11,14-18H2,1H3,(H,34,35,36,37);1H4/t20-,26-,28+;/m1./s1.

What are the key properties of 2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[4-[(3R)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile;methane?

2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[4-[(3R)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile;methane has a molecular weight of 618.71 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 11 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-[4-[4-[(3R)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile;methane is sourced from PubChem (CID 158009114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).