4-[[4-[[5-(2-chloro-4-pyridinyl)-4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide

C33H32ClN7O2 — CID 164617517

About 4-[[4-[[5-(2-chloro-4-pyridinyl)-4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide

4-[[4-[[5-(2-chloro-4-pyridinyl)-4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide (PubChem CID 164617517) has the molecular formula C33H32ClN7O2 and a molecular weight of 594.12 g/mol. Its IUPAC name is 4-[[4-[[5-(2-chloro-4-pyridinyl)-4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-[[4-[[5-(2-chloro-4-pyridinyl)-4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide
• PubChem CID: 164617517
• Molecular Formula: C33H32ClN7O2
• Molecular Weight: 594.12 g/mol
• Exact Mass: 593.23
• IUPAC Name: 4-[[4-[[5-(2-chloro-4-pyridinyl)-4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide
• SMILES: Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)ncc1-c1ccnc(Cl)c1
• InChI: InChI=1S/C33H32ClN7O2/c1-21-16-24(4-3-12-35)17-22(2)30(21)43-32-28(26-9-13-37-29(34)18-26)19-38-33(40-32)39-27-10-14-41(15-11-27)20-23-5-7-25(8-6-23)31(36)42/h3-9,13,16-19,27H,10-11,14-15,20H2,1-2H3,(H2,36,42)(H,38,39,40)/b4-3+
• InChIKey: XYXISXQYAWSWBR-ONEGZZNKSA-N
• XLogP: 6.31
• TPSA: 130.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.12
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[5-(2-chloro-4-pyridinyl)-4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide?

The IUPAC name of 4-[[4-[[5-(2-chloro-4-pyridinyl)-4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide (CID 164617517) is 4-[[4-[[5-(2-chloro-4-pyridinyl)-4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide.

What is the SMILES notation for 4-[[4-[[5-(2-chloro-4-pyridinyl)-4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide?

The canonical SMILES for 4-[[4-[[5-(2-chloro-4-pyridinyl)-4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide is Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)ncc1-c1ccnc(Cl)c1.

What is the InChIKey of 4-[[4-[[5-(2-chloro-4-pyridinyl)-4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide?

The InChIKey is XYXISXQYAWSWBR-ONEGZZNKSA-N. The full InChI is InChI=1S/C33H32ClN7O2/c1-21-16-24(4-3-12-35)17-22(2)30(21)43-32-28(26-9-13-37-29(34)18-26)19-38-33(40-32)39-27-10-14-41(15-11-27)20-23-5-7-25(8-6-23)31(36)42/h3-9,13,16-19,27H,10-11,14-15,20H2,1-2H3,(H2,36,42)(H,38,39,40)/b4-3+.

What are the key properties of 4-[[4-[[5-(2-chloro-4-pyridinyl)-4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide?

4-[[4-[[5-(2-chloro-4-pyridinyl)-4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide has a molecular weight of 594.12 g/mol, XLogP of 6.31, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[5-(2-chloro-4-pyridinyl)-4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide is sourced from PubChem (CID 164617517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).