2-[(3R)-3-methylpiperazin-1-yl]-5-pyrimidin-2-ylpyrazine;palladium;tributyl(pyrimidin-2-yl)stannane;tetrakis(triphenylphosphane)

C101H106N8P4PdSn — CID 159872174

About 2-[(3R)-3-methylpiperazin-1-yl]-5-pyrimidin-2-ylpyrazine;palladium;tributyl(pyrimidin-2-yl)stannane;tetrakis(triphenylphosphane)

2-[(3R)-3-methylpiperazin-1-yl]-5-pyrimidin-2-ylpyrazine;palladium;tributyl(pyrimidin-2-yl)stannane;tetrakis(triphenylphosphane) (PubChem CID 159872174) has the molecular formula C101H106N8P4PdSn and a molecular weight of 1781.04 g/mol. Its IUPAC name is 2-[(3R)-3-methylpiperazin-1-yl]-5-pyrimidin-2-ylpyrazine;palladium;tributyl(pyrimidin-2-yl)stannane;tetrakis(triphenylphosphane).

Molecular Properties

• Compound Name: 2-[(3R)-3-methylpiperazin-1-yl]-5-pyrimidin-2-ylpyrazine;palladium;tributyl(pyrimidin-2-yl)stannane;tetrakis(triphenylphosphane)
• PubChem CID: 159872174
• Molecular Formula: C101H106N8P4PdSn
• Molecular Weight: 1781.04 g/mol
• Exact Mass: 1780.55
• IUPAC Name: 2-[(3R)-3-methylpiperazin-1-yl]-5-pyrimidin-2-ylpyrazine;palladium;tributyl(pyrimidin-2-yl)stannane;tetrakis(triphenylphosphane)
• SMILES: CCCC[Sn](CCCC)(CCCC)c1ncccn1.C[C@@H]1CN(c2cnc(-c3ncccn3)cn2)CCN1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/4C18H15P.C13H16N6.C4H3N2.3C4H9.Pd.Sn/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10-9-19(6-5-14-10)12-8-17-11(7-18-12)13-15-3-2-4-16-13;1-2-5-4-6-3-1;3*1-3-4-2;;/h4*1-15H;2-4,7-8,10,14H,5-6,9H2,1H3;1-3H;3*1,3-4H2,2H3;;/t;;;;10-;;;;;;/m....1....../s1
• InChIKey: NSMKMWYEGLCUSL-CMMHCEDYSA-N
• XLogP: 19.04
• TPSA: 92.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 24
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1781.04
LogP ≤ 5	19.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-methylpiperazin-1-yl]-5-pyrimidin-2-ylpyrazine;palladium;tributyl(pyrimidin-2-yl)stannane;tetrakis(triphenylphosphane)?

The IUPAC name of 2-[(3R)-3-methylpiperazin-1-yl]-5-pyrimidin-2-ylpyrazine;palladium;tributyl(pyrimidin-2-yl)stannane;tetrakis(triphenylphosphane) (CID 159872174) is 2-[(3R)-3-methylpiperazin-1-yl]-5-pyrimidin-2-ylpyrazine;palladium;tributyl(pyrimidin-2-yl)stannane;tetrakis(triphenylphosphane).

What is the SMILES notation for 2-[(3R)-3-methylpiperazin-1-yl]-5-pyrimidin-2-ylpyrazine;palladium;tributyl(pyrimidin-2-yl)stannane;tetrakis(triphenylphosphane)?

The canonical SMILES for 2-[(3R)-3-methylpiperazin-1-yl]-5-pyrimidin-2-ylpyrazine;palladium;tributyl(pyrimidin-2-yl)stannane;tetrakis(triphenylphosphane) is CCCC[Sn](CCCC)(CCCC)c1ncccn1.C[C@@H]1CN(c2cnc(-c3ncccn3)cn2)CCN1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 2-[(3R)-3-methylpiperazin-1-yl]-5-pyrimidin-2-ylpyrazine;palladium;tributyl(pyrimidin-2-yl)stannane;tetrakis(triphenylphosphane)?

The InChIKey is NSMKMWYEGLCUSL-CMMHCEDYSA-N. The full InChI is InChI=1S/4C18H15P.C13H16N6.C4H3N2.3C4H9.Pd.Sn/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10-9-19(6-5-14-10)12-8-17-11(7-18-12)13-15-3-2-4-16-13;1-2-5-4-6-3-1;3*1-3-4-2;;/h4*1-15H;2-4,7-8,10,14H,5-6,9H2,1H3;1-3H;3*1,3-4H2,2H3;;/t;;;;10-;;;;;;/m....1....../s1.

What are the key properties of 2-[(3R)-3-methylpiperazin-1-yl]-5-pyrimidin-2-ylpyrazine;palladium;tributyl(pyrimidin-2-yl)stannane;tetrakis(triphenylphosphane)?

2-[(3R)-3-methylpiperazin-1-yl]-5-pyrimidin-2-ylpyrazine;palladium;tributyl(pyrimidin-2-yl)stannane;tetrakis(triphenylphosphane) has a molecular weight of 1781.04 g/mol, XLogP of 19.04, 24 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-3-methylpiperazin-1-yl]-5-pyrimidin-2-ylpyrazine;palladium;tributyl(pyrimidin-2-yl)stannane;tetrakis(triphenylphosphane) is sourced from PubChem (CID 159872174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).