3-benzyl-1-[(E,6R)-6-[[5-cyano-4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]non-1-enyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea

C36H44N10O2 — CID 175621182

About 3-benzyl-1-[(E,6R)-6-[[5-cyano-4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]non-1-enyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea

3-benzyl-1-[(E,6R)-6-[[5-cyano-4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]non-1-enyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea (PubChem CID 175621182) has the molecular formula C36H44N10O2 and a molecular weight of 648.82 g/mol. Its IUPAC name is 3-benzyl-1-[(E,6R)-6-[[5-cyano-4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]non-1-enyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea.

Molecular Properties

• Compound Name: 3-benzyl-1-[(E,6R)-6-[[5-cyano-4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]non-1-enyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea
• PubChem CID: 175621182
• Molecular Formula: C36H44N10O2
• Molecular Weight: 648.82 g/mol
• Exact Mass: 648.36
• IUPAC Name: 3-benzyl-1-[(E,6R)-6-[[5-cyano-4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]non-1-enyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea
• SMILES: CCC[C@H](CCC/C=C/N(C(=O)NCc1ccccc1)c1ccc(-c2cnn(C)c2)cn1)Nc1ncc(C#N)c(N2CCC(O)CC2)n1
• InChI: InChI=1S/C36H44N10O2/c1-3-10-31(42-35-39-24-29(21-37)34(43-35)45-19-16-32(47)17-20-45)13-8-5-9-18-46(36(48)40-22-27-11-6-4-7-12-27)33-15-14-28(23-38-33)30-25-41-44(2)26-30/h4,6-7,9,11-12,14-15,18,23-26,31-32,47H,3,5,8,10,13,16-17,19-20,22H2,1-2H3,(H,40,48)(H,39,42,43)/b18-9+/t31-/m1/s1
• InChIKey: WKBQPPCYMDCXHE-ANVUIVQPSA-N
• XLogP: 5.79
• TPSA: 148.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.82
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[(E,6R)-6-[[5-cyano-4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]non-1-enyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea?

The IUPAC name of 3-benzyl-1-[(E,6R)-6-[[5-cyano-4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]non-1-enyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea (CID 175621182) is 3-benzyl-1-[(E,6R)-6-[[5-cyano-4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]non-1-enyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea.

What is the SMILES notation for 3-benzyl-1-[(E,6R)-6-[[5-cyano-4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]non-1-enyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea?

The canonical SMILES for 3-benzyl-1-[(E,6R)-6-[[5-cyano-4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]non-1-enyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea is CCC[C@H](CCC/C=C/N(C(=O)NCc1ccccc1)c1ccc(-c2cnn(C)c2)cn1)Nc1ncc(C#N)c(N2CCC(O)CC2)n1.

What is the InChIKey of 3-benzyl-1-[(E,6R)-6-[[5-cyano-4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]non-1-enyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea?

The InChIKey is WKBQPPCYMDCXHE-ANVUIVQPSA-N. The full InChI is InChI=1S/C36H44N10O2/c1-3-10-31(42-35-39-24-29(21-37)34(43-35)45-19-16-32(47)17-20-45)13-8-5-9-18-46(36(48)40-22-27-11-6-4-7-12-27)33-15-14-28(23-38-33)30-25-41-44(2)26-30/h4,6-7,9,11-12,14-15,18,23-26,31-32,47H,3,5,8,10,13,16-17,19-20,22H2,1-2H3,(H,40,48)(H,39,42,43)/b18-9+/t31-/m1/s1.

What are the key properties of 3-benzyl-1-[(E,6R)-6-[[5-cyano-4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]non-1-enyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea?

3-benzyl-1-[(E,6R)-6-[[5-cyano-4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]non-1-enyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea has a molecular weight of 648.82 g/mol, XLogP of 5.79, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-1-[(E,6R)-6-[[5-cyano-4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]non-1-enyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea is sourced from PubChem (CID 175621182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).