2-[(2S,4S,5R)-5-fluoro-1-[(2R)-2-hydroxypropanoyl]-2-methylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile

C33H38FN7O4 — CID 121262339

About 2-[(2S,4S,5R)-5-fluoro-1-[(2R)-2-hydroxypropanoyl]-2-methylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile

2-[(2S,4S,5R)-5-fluoro-1-[(2R)-2-hydroxypropanoyl]-2-methylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile (PubChem CID 121262339) has the molecular formula C33H38FN7O4 and a molecular weight of 615.71 g/mol. Its IUPAC name is 2-[(2S,4S,5R)-5-fluoro-1-[(2R)-2-hydroxypropanoyl]-2-methylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[(2S,4S,5R)-5-fluoro-1-[(2R)-2-hydroxypropanoyl]-2-methylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
• PubChem CID: 121262339
• Molecular Formula: C33H38FN7O4
• Molecular Weight: 615.71 g/mol
• Exact Mass: 615.30
• IUPAC Name: 2-[(2S,4S,5R)-5-fluoro-1-[(2R)-2-hydroxypropanoyl]-2-methylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
• SMILES: C[C@@H](O)C(=O)N1C[C@@H](F)[C@@H](Oc2ccc(-c3nccc(Nc4ccc(N5CCN(C6COC6)CC5)cc4)n3)cc2C#N)C[C@@H]1C
• InChI: InChI=1S/C33H38FN7O4/c1-21-15-30(28(34)18-41(21)33(43)22(2)42)45-29-8-3-23(16-24(29)17-35)32-36-10-9-31(38-32)37-25-4-6-26(7-5-25)39-11-13-40(14-12-39)27-19-44-20-27/h3-10,16,21-22,27-28,30,42H,11-15,18-20H2,1-2H3,(H,36,37,38)/t21-,22+,28+,30-/m0/s1
• InChIKey: NTMAGOVRCPAFKV-CEJBKVJTSA-N
• XLogP: 3.37
• TPSA: 127.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.71
LogP ≤ 5	3.37
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-[(2S,4S,5R)-5-fluoro-1-[(2R)-2-hydroxypropanoyl]-2-methylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile?

The IUPAC name of 2-[(2S,4S,5R)-5-fluoro-1-[(2R)-2-hydroxypropanoyl]-2-methylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile (CID 121262339) is 2-[(2S,4S,5R)-5-fluoro-1-[(2R)-2-hydroxypropanoyl]-2-methylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile.

What is the SMILES notation for 2-[(2S,4S,5R)-5-fluoro-1-[(2R)-2-hydroxypropanoyl]-2-methylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile?

The canonical SMILES for 2-[(2S,4S,5R)-5-fluoro-1-[(2R)-2-hydroxypropanoyl]-2-methylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile is C[C@@H](O)C(=O)N1C[C@@H](F)[C@@H](Oc2ccc(-c3nccc(Nc4ccc(N5CCN(C6COC6)CC5)cc4)n3)cc2C#N)C[C@@H]1C.

What is the InChIKey of 2-[(2S,4S,5R)-5-fluoro-1-[(2R)-2-hydroxypropanoyl]-2-methylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile?

The InChIKey is NTMAGOVRCPAFKV-CEJBKVJTSA-N. The full InChI is InChI=1S/C33H38FN7O4/c1-21-15-30(28(34)18-41(21)33(43)22(2)42)45-29-8-3-23(16-24(29)17-35)32-36-10-9-31(38-32)37-25-4-6-26(7-5-25)39-11-13-40(14-12-39)27-19-44-20-27/h3-10,16,21-22,27-28,30,42H,11-15,18-20H2,1-2H3,(H,36,37,38)/t21-,22+,28+,30-/m0/s1.

What are the key properties of 2-[(2S,4S,5R)-5-fluoro-1-[(2R)-2-hydroxypropanoyl]-2-methylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile?

2-[(2S,4S,5R)-5-fluoro-1-[(2R)-2-hydroxypropanoyl]-2-methylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile has a molecular weight of 615.71 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,4S,5R)-5-fluoro-1-[(2R)-2-hydroxypropanoyl]-2-methylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 121262339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).