1-(4-acetylpiperazin-1-yl)-2-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-(4-chloro-7-pyrimidin-5-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;5-methylpyrimidine

C44H39BrCl2N12O6 — CID 158840025

About 1-(4-acetylpiperazin-1-yl)-2-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-(4-chloro-7-pyrimidin-5-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;5-methylpyrimidine

1-(4-acetylpiperazin-1-yl)-2-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-(4-chloro-7-pyrimidin-5-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;5-methylpyrimidine (PubChem CID 158840025) has the molecular formula C44H39BrCl2N12O6 and a molecular weight of 982.68 g/mol. Its IUPAC name is 1-(4-acetylpiperazin-1-yl)-2-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-(4-chloro-7-pyrimidin-5-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;5-methylpyrimidine.

Molecular Properties

• Compound Name: 1-(4-acetylpiperazin-1-yl)-2-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-(4-chloro-7-pyrimidin-5-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;5-methylpyrimidine
• PubChem CID: 158840025
• Molecular Formula: C44H39BrCl2N12O6
• Molecular Weight: 982.68 g/mol
• Exact Mass: 980.17
• IUPAC Name: 1-(4-acetylpiperazin-1-yl)-2-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-(4-chloro-7-pyrimidin-5-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;5-methylpyrimidine
• SMILES: CC(=O)N1CCN(C(=O)C(=O)c2c[nH]c3c(Br)ncc(Cl)c23)CC1.Cc1cncnc1.O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3cncnc3)ncc(Cl)c12
• InChI: InChI=1S/C24H19ClN6O3.C15H14BrClN4O3.C5H6N2/c25-18-13-29-20(16-10-26-14-27-11-16)21-19(18)17(12-28-21)22(32)24(34)31-8-6-30(7-9-31)23(33)15-4-2-1-3-5-15;1-8(22)20-2-4-21(5-3-20)15(24)13(23)9-6-18-12-11(9)10(17)7-19-14(12)16;1-5-2-6-4-7-3-5/h1-5,10-14,28H,6-9H2;6-7,18H,2-5H2,1H3;2-4H,1H3
• InChIKey: IYCUEUVTUZVPNB-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 224.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	982.68
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylpiperazin-1-yl)-2-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-(4-chloro-7-pyrimidin-5-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;5-methylpyrimidine?

The IUPAC name of 1-(4-acetylpiperazin-1-yl)-2-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-(4-chloro-7-pyrimidin-5-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;5-methylpyrimidine (CID 158840025) is 1-(4-acetylpiperazin-1-yl)-2-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-(4-chloro-7-pyrimidin-5-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;5-methylpyrimidine.

What is the SMILES notation for 1-(4-acetylpiperazin-1-yl)-2-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-(4-chloro-7-pyrimidin-5-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;5-methylpyrimidine?

The canonical SMILES for 1-(4-acetylpiperazin-1-yl)-2-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-(4-chloro-7-pyrimidin-5-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;5-methylpyrimidine is CC(=O)N1CCN(C(=O)C(=O)c2c[nH]c3c(Br)ncc(Cl)c23)CC1.Cc1cncnc1.O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3cncnc3)ncc(Cl)c12.

What is the InChIKey of 1-(4-acetylpiperazin-1-yl)-2-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-(4-chloro-7-pyrimidin-5-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;5-methylpyrimidine?

The InChIKey is IYCUEUVTUZVPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN6O3.C15H14BrClN4O3.C5H6N2/c25-18-13-29-20(16-10-26-14-27-11-16)21-19(18)17(12-28-21)22(32)24(34)31-8-6-30(7-9-31)23(33)15-4-2-1-3-5-15;1-8(22)20-2-4-21(5-3-20)15(24)13(23)9-6-18-12-11(9)10(17)7-19-14(12)16;1-5-2-6-4-7-3-5/h1-5,10-14,28H,6-9H2;6-7,18H,2-5H2,1H3;2-4H,1H3.

What are the key properties of 1-(4-acetylpiperazin-1-yl)-2-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-(4-chloro-7-pyrimidin-5-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;5-methylpyrimidine?

1-(4-acetylpiperazin-1-yl)-2-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-(4-chloro-7-pyrimidin-5-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;5-methylpyrimidine has a molecular weight of 982.68 g/mol, XLogP of 5.48, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-acetylpiperazin-1-yl)-2-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-(4-chloro-7-pyrimidin-5-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;5-methylpyrimidine is sourced from PubChem (CID 158840025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).