4-[[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one;N-[5-[3-(oxetan-3-yl)phenyl]-2-[4-[[4-(2-oxoethyl)piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]-2-(pyrimidin-4-ylmethylamino)acetamide

C55H63FN12O6 — CID 176582481

About 4-[[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one;N-[5-[3-(oxetan-3-yl)phenyl]-2-[4-[[4-(2-oxoethyl)piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]-2-(pyrimidin-4-ylmethylamino)acetamide

4-[[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one;N-[5-[3-(oxetan-3-yl)phenyl]-2-[4-[[4-(2-oxoethyl)piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]-2-(pyrimidin-4-ylmethylamino)acetamide (PubChem CID 176582481) has the molecular formula C55H63FN12O6 and a molecular weight of 1007.18 g/mol. Its IUPAC name is 4-[[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one;N-[5-[3-(oxetan-3-yl)phenyl]-2-[4-[[4-(2-oxoethyl)piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]-2-(pyrimidin-4-ylmethylamino)acetamide.

Molecular Properties

• Compound Name: 4-[[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one;N-[5-[3-(oxetan-3-yl)phenyl]-2-[4-[[4-(2-oxoethyl)piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]-2-(pyrimidin-4-ylmethylamino)acetamide
• PubChem CID: 176582481
• Molecular Formula: C55H63FN12O6
• Molecular Weight: 1007.18 g/mol
• Exact Mass: 1006.50
• IUPAC Name: 4-[[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one;N-[5-[3-(oxetan-3-yl)phenyl]-2-[4-[[4-(2-oxoethyl)piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]-2-(pyrimidin-4-ylmethylamino)acetamide
• SMILES: CN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1.O=CCN1CCN(CC2CCN(C(=O)c3ncc(-c4cccc(C5COC5)c4)cc3NC(=O)CNCc3ccncn3)CC2)CC1
• InChI: InChI=1S/C34H42N8O4.C21H21FN4O2/c43-15-14-40-10-12-41(13-11-40)21-25-5-8-42(9-6-25)34(45)33-31(39-32(44)20-36-19-30-4-7-35-24-38-30)17-28(18-37-33)26-2-1-3-27(16-26)29-22-46-23-29;1-25-8-10-26(11-9-25)21(28)17-12-14(6-7-18(17)22)13-19-15-4-2-3-5-16(15)20(27)24-23-19/h1-4,7,15-18,24-25,29,36H,5-6,8-14,19-23H2,(H,39,44);2-7,12H,8-11,13H2,1H3,(H,24,27)
• InChIKey: KLAHLDBBWVFTFN-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 202.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1007.18
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one;N-[5-[3-(oxetan-3-yl)phenyl]-2-[4-[[4-(2-oxoethyl)piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]-2-(pyrimidin-4-ylmethylamino)acetamide?

The IUPAC name of 4-[[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one;N-[5-[3-(oxetan-3-yl)phenyl]-2-[4-[[4-(2-oxoethyl)piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]-2-(pyrimidin-4-ylmethylamino)acetamide (CID 176582481) is 4-[[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one;N-[5-[3-(oxetan-3-yl)phenyl]-2-[4-[[4-(2-oxoethyl)piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]-2-(pyrimidin-4-ylmethylamino)acetamide.

What is the SMILES notation for 4-[[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one;N-[5-[3-(oxetan-3-yl)phenyl]-2-[4-[[4-(2-oxoethyl)piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]-2-(pyrimidin-4-ylmethylamino)acetamide?

The canonical SMILES for 4-[[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one;N-[5-[3-(oxetan-3-yl)phenyl]-2-[4-[[4-(2-oxoethyl)piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]-2-(pyrimidin-4-ylmethylamino)acetamide is CN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1.O=CCN1CCN(CC2CCN(C(=O)c3ncc(-c4cccc(C5COC5)c4)cc3NC(=O)CNCc3ccncn3)CC2)CC1.

What is the InChIKey of 4-[[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one;N-[5-[3-(oxetan-3-yl)phenyl]-2-[4-[[4-(2-oxoethyl)piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]-2-(pyrimidin-4-ylmethylamino)acetamide?

The InChIKey is KLAHLDBBWVFTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N8O4.C21H21FN4O2/c43-15-14-40-10-12-41(13-11-40)21-25-5-8-42(9-6-25)34(45)33-31(39-32(44)20-36-19-30-4-7-35-24-38-30)17-28(18-37-33)26-2-1-3-27(16-26)29-22-46-23-29;1-25-8-10-26(11-9-25)21(28)17-12-14(6-7-18(17)22)13-19-15-4-2-3-5-16(15)20(27)24-23-19/h1-4,7,15-18,24-25,29,36H,5-6,8-14,19-23H2,(H,39,44);2-7,12H,8-11,13H2,1H3,(H,24,27).

What are the key properties of 4-[[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one;N-[5-[3-(oxetan-3-yl)phenyl]-2-[4-[[4-(2-oxoethyl)piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]-2-(pyrimidin-4-ylmethylamino)acetamide?

4-[[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one;N-[5-[3-(oxetan-3-yl)phenyl]-2-[4-[[4-(2-oxoethyl)piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]-2-(pyrimidin-4-ylmethylamino)acetamide has a molecular weight of 1007.18 g/mol, XLogP of 4.09, 15 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one;N-[5-[3-(oxetan-3-yl)phenyl]-2-[4-[[4-(2-oxoethyl)piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]-2-(pyrimidin-4-ylmethylamino)acetamide is sourced from PubChem (CID 176582481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).