N-benzyl-2-[4-[[5-cyano-4-(pyridazin-3-ylmethylamino)pyrimidin-2-yl]methyl]cyclohexyl]-2-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide

C35H36N10O — CID 162485073

About N-benzyl-2-[4-[[5-cyano-4-(pyridazin-3-ylmethylamino)pyrimidin-2-yl]methyl]cyclohexyl]-2-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide

N-benzyl-2-[4-[[5-cyano-4-(pyridazin-3-ylmethylamino)pyrimidin-2-yl]methyl]cyclohexyl]-2-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide (PubChem CID 162485073) has the molecular formula C35H36N10O and a molecular weight of 612.74 g/mol. Its IUPAC name is N-benzyl-2-[4-[[5-cyano-4-(pyridazin-3-ylmethylamino)pyrimidin-2-yl]methyl]cyclohexyl]-2-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[4-[[5-cyano-4-(pyridazin-3-ylmethylamino)pyrimidin-2-yl]methyl]cyclohexyl]-2-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide
• PubChem CID: 162485073
• Molecular Formula: C35H36N10O
• Molecular Weight: 612.74 g/mol
• Exact Mass: 612.31
• IUPAC Name: N-benzyl-2-[4-[[5-cyano-4-(pyridazin-3-ylmethylamino)pyrimidin-2-yl]methyl]cyclohexyl]-2-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide
• SMILES: Cn1cc(-c2ccc(C(C(=O)NCc3ccccc3)C3CCC(Cc4ncc(C#N)c(NCc5cccnn5)n4)CC3)nc2)cn1
• InChI: InChI=1S/C35H36N10O/c1-45-23-29(21-42-45)27-13-14-31(37-19-27)33(35(46)40-18-25-6-3-2-4-7-25)26-11-9-24(10-12-26)16-32-38-20-28(17-36)34(43-32)39-22-30-8-5-15-41-44-30/h2-8,13-15,19-21,23-24,26,33H,9-12,16,18,22H2,1H3,(H,40,46)(H,38,39,43)
• InChIKey: CTHAUTRMUXPYTH-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 147.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.74
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-[[5-cyano-4-(pyridazin-3-ylmethylamino)pyrimidin-2-yl]methyl]cyclohexyl]-2-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide?

The IUPAC name of N-benzyl-2-[4-[[5-cyano-4-(pyridazin-3-ylmethylamino)pyrimidin-2-yl]methyl]cyclohexyl]-2-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide (CID 162485073) is N-benzyl-2-[4-[[5-cyano-4-(pyridazin-3-ylmethylamino)pyrimidin-2-yl]methyl]cyclohexyl]-2-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide.

What is the SMILES notation for N-benzyl-2-[4-[[5-cyano-4-(pyridazin-3-ylmethylamino)pyrimidin-2-yl]methyl]cyclohexyl]-2-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide?

The canonical SMILES for N-benzyl-2-[4-[[5-cyano-4-(pyridazin-3-ylmethylamino)pyrimidin-2-yl]methyl]cyclohexyl]-2-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide is Cn1cc(-c2ccc(C(C(=O)NCc3ccccc3)C3CCC(Cc4ncc(C#N)c(NCc5cccnn5)n4)CC3)nc2)cn1.

What is the InChIKey of N-benzyl-2-[4-[[5-cyano-4-(pyridazin-3-ylmethylamino)pyrimidin-2-yl]methyl]cyclohexyl]-2-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide?

The InChIKey is CTHAUTRMUXPYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N10O/c1-45-23-29(21-42-45)27-13-14-31(37-19-27)33(35(46)40-18-25-6-3-2-4-7-25)26-11-9-24(10-12-26)16-32-38-20-28(17-36)34(43-32)39-22-30-8-5-15-41-44-30/h2-8,13-15,19-21,23-24,26,33H,9-12,16,18,22H2,1H3,(H,40,46)(H,38,39,43).

What are the key properties of N-benzyl-2-[4-[[5-cyano-4-(pyridazin-3-ylmethylamino)pyrimidin-2-yl]methyl]cyclohexyl]-2-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide?

N-benzyl-2-[4-[[5-cyano-4-(pyridazin-3-ylmethylamino)pyrimidin-2-yl]methyl]cyclohexyl]-2-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide has a molecular weight of 612.74 g/mol, XLogP of 4.99, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[4-[[5-cyano-4-(pyridazin-3-ylmethylamino)pyrimidin-2-yl]methyl]cyclohexyl]-2-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide is sourced from PubChem (CID 162485073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).