chloromethane;ethane;[4-[[4-[4-(1-fluoro-1-phosphanylethyl)phenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone

C26H34ClFN5OP — CID 142946364

About chloromethane;ethane;[4-[[4-[4-(1-fluoro-1-phosphanylethyl)phenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone

chloromethane;ethane;[4-[[4-[4-(1-fluoro-1-phosphanylethyl)phenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone (PubChem CID 142946364) has the molecular formula C26H34ClFN5OP and a molecular weight of 518.02 g/mol. Its IUPAC name is chloromethane;ethane;[4-[[4-[4-(1-fluoro-1-phosphanylethyl)phenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone.

Molecular Properties

• Compound Name: chloromethane;ethane;[4-[[4-[4-(1-fluoro-1-phosphanylethyl)phenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone
• PubChem CID: 142946364
• Molecular Formula: C26H34ClFN5OP
• Molecular Weight: 518.02 g/mol
• Exact Mass: 517.22
• IUPAC Name: chloromethane;ethane;[4-[[4-[4-(1-fluoro-1-phosphanylethyl)phenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone
• SMILES: CC.CC(F)(P)c1ccc(-c2ccnc(Nc3ccc(C(=O)N4CCNCC4)cc3)n2)cc1.CCl
• InChI: InChI=1S/C23H25FN5OP.C2H6.CH3Cl/c1-23(24,31)18-6-2-16(3-7-18)20-10-11-26-22(28-20)27-19-8-4-17(5-9-19)21(30)29-14-12-25-13-15-29;2*1-2/h2-11,25H,12-15,31H2,1H3,(H,26,27,28);1-2H3;1H3
• InChIKey: PJZWIMGSQBMEMR-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 70.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.02
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of chloromethane;ethane;[4-[[4-[4-(1-fluoro-1-phosphanylethyl)phenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone?

The IUPAC name of chloromethane;ethane;[4-[[4-[4-(1-fluoro-1-phosphanylethyl)phenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone (CID 142946364) is chloromethane;ethane;[4-[[4-[4-(1-fluoro-1-phosphanylethyl)phenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone.

What is the SMILES notation for chloromethane;ethane;[4-[[4-[4-(1-fluoro-1-phosphanylethyl)phenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone?

The canonical SMILES for chloromethane;ethane;[4-[[4-[4-(1-fluoro-1-phosphanylethyl)phenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone is CC.CC(F)(P)c1ccc(-c2ccnc(Nc3ccc(C(=O)N4CCNCC4)cc3)n2)cc1.CCl.

What is the InChIKey of chloromethane;ethane;[4-[[4-[4-(1-fluoro-1-phosphanylethyl)phenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone?

The InChIKey is PJZWIMGSQBMEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN5OP.C2H6.CH3Cl/c1-23(24,31)18-6-2-16(3-7-18)20-10-11-26-22(28-20)27-19-8-4-17(5-9-19)21(30)29-14-12-25-13-15-29;2*1-2/h2-11,25H,12-15,31H2,1H3,(H,26,27,28);1-2H3;1H3.

What are the key properties of chloromethane;ethane;[4-[[4-[4-(1-fluoro-1-phosphanylethyl)phenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone?

chloromethane;ethane;[4-[[4-[4-(1-fluoro-1-phosphanylethyl)phenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone has a molecular weight of 518.02 g/mol, XLogP of 5.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for chloromethane;ethane;[4-[[4-[4-(1-fluoro-1-phosphanylethyl)phenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone is sourced from PubChem (CID 142946364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).