N-[5-(2-azaspiro[3.3]heptan-6-yl)-2-[4-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]-2-(pyrimidin-4-ylmethylamino)acetamide;2-[2-(4-fluoro-3-formylphenyl)ethanimidoyl]benzamide

C52H66FN13O5 — CID 176579330

About N-[5-(2-azaspiro[3.3]heptan-6-yl)-2-[4-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]-2-(pyrimidin-4-ylmethylamino)acetamide;2-[2-(4-fluoro-3-formylphenyl)ethanimidoyl]benzamide

N-[5-(2-azaspiro[3.3]heptan-6-yl)-2-[4-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]-2-(pyrimidin-4-ylmethylamino)acetamide;2-[2-(4-fluoro-3-formylphenyl)ethanimidoyl]benzamide (PubChem CID 176579330) has the molecular formula C52H66FN13O5 and a molecular weight of 972.18 g/mol. Its IUPAC name is N-[5-(2-azaspiro[3.3]heptan-6-yl)-2-[4-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]-2-(pyrimidin-4-ylmethylamino)acetamide;2-[2-(4-fluoro-3-formylphenyl)ethanimidoyl]benzamide.

Molecular Properties

• Compound Name: N-[5-(2-azaspiro[3.3]heptan-6-yl)-2-[4-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]-2-(pyrimidin-4-ylmethylamino)acetamide;2-[2-(4-fluoro-3-formylphenyl)ethanimidoyl]benzamide
• PubChem CID: 176579330
• Molecular Formula: C52H66FN13O5
• Molecular Weight: 972.18 g/mol
• Exact Mass: 971.53
• IUPAC Name: N-[5-(2-azaspiro[3.3]heptan-6-yl)-2-[4-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]-2-(pyrimidin-4-ylmethylamino)acetamide;2-[2-(4-fluoro-3-formylphenyl)ethanimidoyl]benzamide
• SMILES: CN1CCN(C(=O)CN2CCN(CC3CCN(C(=O)c4ncc(C5CC6(CNC6)C5)cc4NC(=O)CNCc4ccncn4)CC3)CC2)CC1.[H]/N=C(\Cc1ccc(F)c(C=O)c1)c1ccccc1C(N)=O
• InChI: InChI=1S/C36H53N11O3.C16H13FN2O2/c1-43-8-14-46(15-9-43)33(49)23-45-12-10-44(11-13-45)22-27-3-6-47(7-4-27)35(50)34-31(42-32(48)21-38-20-30-2-5-37-26-41-30)16-28(19-40-34)29-17-36(18-29)24-39-25-36;17-14-6-5-10(7-11(14)9-20)8-15(18)12-3-1-2-4-13(12)16(19)21/h2,5,16,19,26-27,29,38-39H,3-4,6-15,17-18,20-25H2,1H3,(H,42,48);1-7,9,18H,8H2,(H2,19,21)/b;18-15+
• InChIKey: WKDNLMZMTNARFK-MWBMOHLZSA-N
• XLogP: 2.66
• TPSA: 226.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	972.18
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-azaspiro[3.3]heptan-6-yl)-2-[4-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]-2-(pyrimidin-4-ylmethylamino)acetamide;2-[2-(4-fluoro-3-formylphenyl)ethanimidoyl]benzamide?

The IUPAC name of N-[5-(2-azaspiro[3.3]heptan-6-yl)-2-[4-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]-2-(pyrimidin-4-ylmethylamino)acetamide;2-[2-(4-fluoro-3-formylphenyl)ethanimidoyl]benzamide (CID 176579330) is N-[5-(2-azaspiro[3.3]heptan-6-yl)-2-[4-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]-2-(pyrimidin-4-ylmethylamino)acetamide;2-[2-(4-fluoro-3-formylphenyl)ethanimidoyl]benzamide.

What is the SMILES notation for N-[5-(2-azaspiro[3.3]heptan-6-yl)-2-[4-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]-2-(pyrimidin-4-ylmethylamino)acetamide;2-[2-(4-fluoro-3-formylphenyl)ethanimidoyl]benzamide?

The canonical SMILES for N-[5-(2-azaspiro[3.3]heptan-6-yl)-2-[4-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]-2-(pyrimidin-4-ylmethylamino)acetamide;2-[2-(4-fluoro-3-formylphenyl)ethanimidoyl]benzamide is CN1CCN(C(=O)CN2CCN(CC3CCN(C(=O)c4ncc(C5CC6(CNC6)C5)cc4NC(=O)CNCc4ccncn4)CC3)CC2)CC1.[H]/N=C(\Cc1ccc(F)c(C=O)c1)c1ccccc1C(N)=O.

What is the InChIKey of N-[5-(2-azaspiro[3.3]heptan-6-yl)-2-[4-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]-2-(pyrimidin-4-ylmethylamino)acetamide;2-[2-(4-fluoro-3-formylphenyl)ethanimidoyl]benzamide?

The InChIKey is WKDNLMZMTNARFK-MWBMOHLZSA-N. The full InChI is InChI=1S/C36H53N11O3.C16H13FN2O2/c1-43-8-14-46(15-9-43)33(49)23-45-12-10-44(11-13-45)22-27-3-6-47(7-4-27)35(50)34-31(42-32(48)21-38-20-30-2-5-37-26-41-30)16-28(19-40-34)29-17-36(18-29)24-39-25-36;17-14-6-5-10(7-11(14)9-20)8-15(18)12-3-1-2-4-13(12)16(19)21/h2,5,16,19,26-27,29,38-39H,3-4,6-15,17-18,20-25H2,1H3,(H,42,48);1-7,9,18H,8H2,(H2,19,21)/b;18-15+.

What are the key properties of N-[5-(2-azaspiro[3.3]heptan-6-yl)-2-[4-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]-2-(pyrimidin-4-ylmethylamino)acetamide;2-[2-(4-fluoro-3-formylphenyl)ethanimidoyl]benzamide?

N-[5-(2-azaspiro[3.3]heptan-6-yl)-2-[4-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]-2-(pyrimidin-4-ylmethylamino)acetamide;2-[2-(4-fluoro-3-formylphenyl)ethanimidoyl]benzamide has a molecular weight of 972.18 g/mol, XLogP of 2.66, 16 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(2-azaspiro[3.3]heptan-6-yl)-2-[4-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]-2-(pyrimidin-4-ylmethylamino)acetamide;2-[2-(4-fluoro-3-formylphenyl)ethanimidoyl]benzamide is sourced from PubChem (CID 176579330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).