2-[3,3-difluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]benzonitrile

C32H35F2N7O4 — CID 138571428

About 2-[3,3-difluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]benzonitrile

2-[3,3-difluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]benzonitrile (PubChem CID 138571428) has the molecular formula C32H35F2N7O4 and a molecular weight of 619.67 g/mol. Its IUPAC name is 2-[3,3-difluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[3,3-difluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]benzonitrile
• PubChem CID: 138571428
• Molecular Formula: C32H35F2N7O4
• Molecular Weight: 619.67 g/mol
• Exact Mass: 619.27
• IUPAC Name: 2-[3,3-difluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]benzonitrile
• SMILES: C[C@@H](O)C(=O)N1CCC(Oc2ccc(-c3cc(Nc4ccc(N5CCN(C6COC6)CC5)cc4)ncn3)cc2C#N)C(F)(F)C1
• InChI: InChI=1S/C32H35F2N7O4/c1-21(42)31(43)41-9-8-29(32(33,34)19-41)45-28-7-2-22(14-23(28)16-35)27-15-30(37-20-36-27)38-24-3-5-25(6-4-24)39-10-12-40(13-11-39)26-17-44-18-26/h2-7,14-15,20-21,26,29,42H,8-13,17-19H2,1H3,(H,36,37,38)/t21-,29?/m1/s1
• InChIKey: KQXYJIUWZLBMHW-QYWNIODHSA-N
• XLogP: 3.28
• 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	619.67
LogP ≤ 5	3.28
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-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]benzonitrile?

The IUPAC name of 2-[3,3-difluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]benzonitrile (CID 138571428) is 2-[3,3-difluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]benzonitrile.

What is the SMILES notation for 2-[3,3-difluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]benzonitrile?

The canonical SMILES for 2-[3,3-difluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]benzonitrile is C[C@@H](O)C(=O)N1CCC(Oc2ccc(-c3cc(Nc4ccc(N5CCN(C6COC6)CC5)cc4)ncn3)cc2C#N)C(F)(F)C1.

What is the InChIKey of 2-[3,3-difluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]benzonitrile?

The InChIKey is KQXYJIUWZLBMHW-QYWNIODHSA-N. The full InChI is InChI=1S/C32H35F2N7O4/c1-21(42)31(43)41-9-8-29(32(33,34)19-41)45-28-7-2-22(14-23(28)16-35)27-15-30(37-20-36-27)38-24-3-5-25(6-4-24)39-10-12-40(13-11-39)26-17-44-18-26/h2-7,14-15,20-21,26,29,42H,8-13,17-19H2,1H3,(H,36,37,38)/t21-,29?/m1/s1.

What are the key properties of 2-[3,3-difluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]benzonitrile?

2-[3,3-difluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]benzonitrile has a molecular weight of 619.67 g/mol, XLogP of 3.28, 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-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 138571428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).