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;methane;tributyl(pyrimidin-5-yl)stannane

C62H73BrCl2N12O6Sn — CID 159661619

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;methane;tributyl(pyrimidin-5-yl)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;methane;tributyl(pyrimidin-5-yl)stannane (PubChem CID 159661619) has the molecular formula C62H73BrCl2N12O6Sn and a molecular weight of 1351.86 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;methane;tributyl(pyrimidin-5-yl)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;methane;tributyl(pyrimidin-5-yl)stannane
• PubChem CID: 159661619
• Molecular Formula: C62H73BrCl2N12O6Sn
• Molecular Weight: 1351.86 g/mol
• Exact Mass: 1350.34
• 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;methane;tributyl(pyrimidin-5-yl)stannane
• SMILES: C.C.CCCC[Sn](CCCC)(CCCC)c1cncnc1.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.C4H3N2.3C4H9.2CH4.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;1-2-5-4-6-3-1;3*1-3-4-2;;;/h1-5,10-14,28H,6-9H2;1-5,10-11,23H,6-9H2;2-4H;3*1,3-4H2,2H3;2*1H4
• InChIKey: MSWMULJWGUNRIM-UHFFFAOYSA-N
• XLogP: 11.79
• TPSA: 224.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1351.86
LogP ≤ 5	11.79
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-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;methane;tributyl(pyrimidin-5-yl)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;methane;tributyl(pyrimidin-5-yl)stannane (CID 159661619) 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;methane;tributyl(pyrimidin-5-yl)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;methane;tributyl(pyrimidin-5-yl)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;methane;tributyl(pyrimidin-5-yl)stannane is C.C.CCCC[Sn](CCCC)(CCCC)c1cncnc1.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;methane;tributyl(pyrimidin-5-yl)stannane?

The InChIKey is MSWMULJWGUNRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN6O3.C20H16BrClN4O3.C4H3N2.3C4H9.2CH4.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;1-2-5-4-6-3-1;3*1-3-4-2;;;/h1-5,10-14,28H,6-9H2;1-5,10-11,23H,6-9H2;2-4H;3*1,3-4H2,2H3;2*1H4;.

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;methane;tributyl(pyrimidin-5-yl)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;methane;tributyl(pyrimidin-5-yl)stannane has a molecular weight of 1351.86 g/mol, XLogP of 11.79, 17 rotatable bonds, 2 hydrogen bond donors, and 12 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;methane;tributyl(pyrimidin-5-yl)stannane is sourced from PubChem (CID 159661619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).