N-benzyl-2-[4-[[5-cyano-4-(2-hydroxyethylamino)pyrimidin-2-yl]methyl]cyclohexyl]-2-[4-(1-methylpyrazol-4-yl)phenyl]acetamide

C33H37N7O2 — CID 162485080

About N-benzyl-2-[4-[[5-cyano-4-(2-hydroxyethylamino)pyrimidin-2-yl]methyl]cyclohexyl]-2-[4-(1-methylpyrazol-4-yl)phenyl]acetamide

N-benzyl-2-[4-[[5-cyano-4-(2-hydroxyethylamino)pyrimidin-2-yl]methyl]cyclohexyl]-2-[4-(1-methylpyrazol-4-yl)phenyl]acetamide (PubChem CID 162485080) has the molecular formula C33H37N7O2 and a molecular weight of 563.71 g/mol. Its IUPAC name is N-benzyl-2-[4-[[5-cyano-4-(2-hydroxyethylamino)pyrimidin-2-yl]methyl]cyclohexyl]-2-[4-(1-methylpyrazol-4-yl)phenyl]acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[4-[[5-cyano-4-(2-hydroxyethylamino)pyrimidin-2-yl]methyl]cyclohexyl]-2-[4-(1-methylpyrazol-4-yl)phenyl]acetamide
• PubChem CID: 162485080
• Molecular Formula: C33H37N7O2
• Molecular Weight: 563.71 g/mol
• Exact Mass: 563.30
• IUPAC Name: N-benzyl-2-[4-[[5-cyano-4-(2-hydroxyethylamino)pyrimidin-2-yl]methyl]cyclohexyl]-2-[4-(1-methylpyrazol-4-yl)phenyl]acetamide
• SMILES: Cn1cc(-c2ccc(C(C(=O)NCc3ccccc3)C3CCC(Cc4ncc(C#N)c(NCCO)n4)CC3)cc2)cn1
• InChI: InChI=1S/C33H37N7O2/c1-40-22-29(21-38-40)25-11-13-27(14-12-25)31(33(42)37-19-24-5-3-2-4-6-24)26-9-7-23(8-10-26)17-30-36-20-28(18-34)32(39-30)35-15-16-41/h2-6,11-14,20-23,26,31,41H,7-10,15-17,19H2,1H3,(H,37,42)(H,35,36,39)
• InChIKey: JODKFLJERNFFEO-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 128.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.71
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-[[5-cyano-4-(2-hydroxyethylamino)pyrimidin-2-yl]methyl]cyclohexyl]-2-[4-(1-methylpyrazol-4-yl)phenyl]acetamide?

The IUPAC name of N-benzyl-2-[4-[[5-cyano-4-(2-hydroxyethylamino)pyrimidin-2-yl]methyl]cyclohexyl]-2-[4-(1-methylpyrazol-4-yl)phenyl]acetamide (CID 162485080) is N-benzyl-2-[4-[[5-cyano-4-(2-hydroxyethylamino)pyrimidin-2-yl]methyl]cyclohexyl]-2-[4-(1-methylpyrazol-4-yl)phenyl]acetamide.

What is the SMILES notation for N-benzyl-2-[4-[[5-cyano-4-(2-hydroxyethylamino)pyrimidin-2-yl]methyl]cyclohexyl]-2-[4-(1-methylpyrazol-4-yl)phenyl]acetamide?

The canonical SMILES for N-benzyl-2-[4-[[5-cyano-4-(2-hydroxyethylamino)pyrimidin-2-yl]methyl]cyclohexyl]-2-[4-(1-methylpyrazol-4-yl)phenyl]acetamide is Cn1cc(-c2ccc(C(C(=O)NCc3ccccc3)C3CCC(Cc4ncc(C#N)c(NCCO)n4)CC3)cc2)cn1.

What is the InChIKey of N-benzyl-2-[4-[[5-cyano-4-(2-hydroxyethylamino)pyrimidin-2-yl]methyl]cyclohexyl]-2-[4-(1-methylpyrazol-4-yl)phenyl]acetamide?

The InChIKey is JODKFLJERNFFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N7O2/c1-40-22-29(21-38-40)25-11-13-27(14-12-25)31(33(42)37-19-24-5-3-2-4-6-24)26-9-7-23(8-10-26)17-30-36-20-28(18-34)32(39-30)35-15-16-41/h2-6,11-14,20-23,26,31,41H,7-10,15-17,19H2,1H3,(H,37,42)(H,35,36,39).

What are the key properties of N-benzyl-2-[4-[[5-cyano-4-(2-hydroxyethylamino)pyrimidin-2-yl]methyl]cyclohexyl]-2-[4-(1-methylpyrazol-4-yl)phenyl]acetamide?

N-benzyl-2-[4-[[5-cyano-4-(2-hydroxyethylamino)pyrimidin-2-yl]methyl]cyclohexyl]-2-[4-(1-methylpyrazol-4-yl)phenyl]acetamide has a molecular weight of 563.71 g/mol, XLogP of 4.60, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[4-[[5-cyano-4-(2-hydroxyethylamino)pyrimidin-2-yl]methyl]cyclohexyl]-2-[4-(1-methylpyrazol-4-yl)phenyl]acetamide is sourced from PubChem (CID 162485080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).