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

C32H34F3N7O4 — CID 138562058

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

2-[3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[5-fluoro-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]benzonitrile (PubChem CID 138562058) has the molecular formula C32H34F3N7O4 and a molecular weight of 637.66 g/mol. Its IUPAC name is 2-[3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[5-fluoro-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[5-fluoro-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]benzonitrile
• PubChem CID: 138562058
• Molecular Formula: C32H34F3N7O4
• Molecular Weight: 637.66 g/mol
• Exact Mass: 637.26
• IUPAC Name: 2-[3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[5-fluoro-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]benzonitrile
• SMILES: C[C@H](O)C(=O)N1CCC(Oc2ccc(-c3nc(Nc4ccc(N5CCN(C6COC6)CC5)cc4)ncc3F)cc2C#N)C(F)(F)C1
• InChI: InChI=1S/C32H34F3N7O4/c1-20(43)30(44)42-9-8-28(32(34,35)19-42)46-27-7-2-21(14-22(27)15-36)29-26(33)16-37-31(39-29)38-23-3-5-24(6-4-23)40-10-12-41(13-11-40)25-17-45-18-25/h2-7,14,16,20,25,28,43H,8-13,17-19H2,1H3,(H,37,38,39)/t20-,28?/m0/s1
• InChIKey: LIKYQKLEEFXQFE-CQHAJPFMSA-N
• XLogP: 3.41
• TPSA: 127.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.66
LogP ≤ 5	3.41
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-[3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[5-fluoro-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]benzonitrile?

The IUPAC name of 2-[3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[5-fluoro-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]benzonitrile (CID 138562058) is 2-[3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[5-fluoro-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]benzonitrile.

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

The canonical SMILES for 2-[3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[5-fluoro-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]benzonitrile is C[C@H](O)C(=O)N1CCC(Oc2ccc(-c3nc(Nc4ccc(N5CCN(C6COC6)CC5)cc4)ncc3F)cc2C#N)C(F)(F)C1.

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

The InChIKey is LIKYQKLEEFXQFE-CQHAJPFMSA-N. The full InChI is InChI=1S/C32H34F3N7O4/c1-20(43)30(44)42-9-8-28(32(34,35)19-42)46-27-7-2-21(14-22(27)15-36)29-26(33)16-37-31(39-29)38-23-3-5-24(6-4-23)40-10-12-41(13-11-40)25-17-45-18-25/h2-7,14,16,20,25,28,43H,8-13,17-19H2,1H3,(H,37,38,39)/t20-,28?/m0/s1.

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

2-[3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[5-fluoro-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]benzonitrile has a molecular weight of 637.66 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[5-fluoro-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 138562058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).