N-benzyl-2-[4-[[5-cyano-4-[2-(dimethylamino)ethylamino]pyrimidin-2-yl]methyl]cyclohexyl]-2-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide

C34H41N9O — CID 162484876

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

N-benzyl-2-[4-[[5-cyano-4-[2-(dimethylamino)ethylamino]pyrimidin-2-yl]methyl]cyclohexyl]-2-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide (PubChem CID 162484876) has the molecular formula C34H41N9O and a molecular weight of 591.76 g/mol. Its IUPAC name is N-benzyl-2-[4-[[5-cyano-4-[2-(dimethylamino)ethylamino]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-[2-(dimethylamino)ethylamino]pyrimidin-2-yl]methyl]cyclohexyl]-2-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide
• PubChem CID: 162484876
• Molecular Formula: C34H41N9O
• Molecular Weight: 591.76 g/mol
• Exact Mass: 591.34
• IUPAC Name: N-benzyl-2-[4-[[5-cyano-4-[2-(dimethylamino)ethylamino]pyrimidin-2-yl]methyl]cyclohexyl]-2-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide
• SMILES: CN(C)CCNc1nc(CC2CCC(C(C(=O)NCc3ccccc3)c3ccc(-c4cnn(C)c4)cn3)CC2)ncc1C#N
• InChI: InChI=1S/C34H41N9O/c1-42(2)16-15-36-33-28(18-35)21-38-31(41-33)17-24-9-11-26(12-10-24)32(34(44)39-19-25-7-5-4-6-8-25)30-14-13-27(20-37-30)29-22-40-43(3)23-29/h4-8,13-14,20-24,26,32H,9-12,15-17,19H2,1-3H3,(H,39,44)(H,36,38,41)
• InChIKey: RAFBNVQJYYZWQO-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 124.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.76
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-[[5-cyano-4-[2-(dimethylamino)ethylamino]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-[2-(dimethylamino)ethylamino]pyrimidin-2-yl]methyl]cyclohexyl]-2-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide (CID 162484876) is N-benzyl-2-[4-[[5-cyano-4-[2-(dimethylamino)ethylamino]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-[2-(dimethylamino)ethylamino]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-[2-(dimethylamino)ethylamino]pyrimidin-2-yl]methyl]cyclohexyl]-2-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide is CN(C)CCNc1nc(CC2CCC(C(C(=O)NCc3ccccc3)c3ccc(-c4cnn(C)c4)cn3)CC2)ncc1C#N.

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

The InChIKey is RAFBNVQJYYZWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N9O/c1-42(2)16-15-36-33-28(18-35)21-38-31(41-33)17-24-9-11-26(12-10-24)32(34(44)39-19-25-7-5-4-6-8-25)30-14-13-27(20-37-30)29-22-40-43(3)23-29/h4-8,13-14,20-24,26,32H,9-12,15-17,19H2,1-3H3,(H,39,44)(H,36,38,41).

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

N-benzyl-2-[4-[[5-cyano-4-[2-(dimethylamino)ethylamino]pyrimidin-2-yl]methyl]cyclohexyl]-2-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide has a molecular weight of 591.76 g/mol, XLogP of 4.57, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[4-[[5-cyano-4-[2-(dimethylamino)ethylamino]pyrimidin-2-yl]methyl]cyclohexyl]-2-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide is sourced from PubChem (CID 162484876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).