1-(4-benzoylpiperazin-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;tributyl(phenyl)stannane

C62H67BrCl2N10O6Sn — CID 157391803

About 1-(4-benzoylpiperazin-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;tributyl(phenyl)stannane

1-(4-benzoylpiperazin-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;tributyl(phenyl)stannane (PubChem CID 157391803) has the molecular formula C62H67BrCl2N10O6Sn and a molecular weight of 1317.80 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-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;tributyl(phenyl)stannane.

Molecular Properties

• Compound Name: 1-(4-benzoylpiperazin-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;tributyl(phenyl)stannane
• PubChem CID: 157391803
• Molecular Formula: C62H67BrCl2N10O6Sn
• Molecular Weight: 1317.80 g/mol
• Exact Mass: 1316.28
• IUPAC Name: 1-(4-benzoylpiperazin-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;tributyl(phenyl)stannane
• SMILES: CCCC[Sn](CCCC)(CCCC)c1ccccc1.O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3cncnc3)ncc(Cl)c12.O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(Br)ncc(Cl)c12
• InChI: InChI=1S/C24H19ClN6O3.C20H16BrClN4O3.C6H5.3C4H9.Sn/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;21-18-16-15(14(22)11-24-18)13(10-23-16)17(27)20(29)26-8-6-25(7-9-26)19(28)12-4-2-1-3-5-12;1-2-4-6-5-3-1;3*1-3-4-2;/h1-5,10-14,28H,6-9H2;1-5,10-11,23H,6-9H2;1-5H;3*1,3-4H2,2H3
• InChIKey: BMCAYQXOKVFNIV-UHFFFAOYSA-N
• XLogP: 11.73
• TPSA: 198.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1317.80
LogP ≤ 5	11.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-benzoylpiperazin-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;tributyl(phenyl)stannane?

The IUPAC name of 1-(4-benzoylpiperazin-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;tributyl(phenyl)stannane (CID 157391803) is 1-(4-benzoylpiperazin-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;tributyl(phenyl)stannane.

What is the SMILES notation for 1-(4-benzoylpiperazin-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;tributyl(phenyl)stannane?

The canonical SMILES for 1-(4-benzoylpiperazin-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;tributyl(phenyl)stannane is CCCC[Sn](CCCC)(CCCC)c1ccccc1.O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3cncnc3)ncc(Cl)c12.O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(Br)ncc(Cl)c12.

What is the InChIKey of 1-(4-benzoylpiperazin-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;tributyl(phenyl)stannane?

The InChIKey is BMCAYQXOKVFNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN6O3.C20H16BrClN4O3.C6H5.3C4H9.Sn/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;21-18-16-15(14(22)11-24-18)13(10-23-16)17(27)20(29)26-8-6-25(7-9-26)19(28)12-4-2-1-3-5-12;1-2-4-6-5-3-1;3*1-3-4-2;/h1-5,10-14,28H,6-9H2;1-5,10-11,23H,6-9H2;1-5H;3*1,3-4H2,2H3;.

What are the key properties of 1-(4-benzoylpiperazin-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;tributyl(phenyl)stannane?

1-(4-benzoylpiperazin-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;tributyl(phenyl)stannane has a molecular weight of 1317.80 g/mol, XLogP of 11.73, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-benzoylpiperazin-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;tributyl(phenyl)stannane is sourced from PubChem (CID 157391803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).