5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[6-(4-methylpiperazin-1-yl)-2-(1,2,2-trifluoroethoxy)-3-pyridinyl]pyrimidine-2,4-diamine

C24H28ClF3N7O2P — CID 175579454

About 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[6-(4-methylpiperazin-1-yl)-2-(1,2,2-trifluoroethoxy)-3-pyridinyl]pyrimidine-2,4-diamine

5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[6-(4-methylpiperazin-1-yl)-2-(1,2,2-trifluoroethoxy)-3-pyridinyl]pyrimidine-2,4-diamine (PubChem CID 175579454) has the molecular formula C24H28ClF3N7O2P and a molecular weight of 569.96 g/mol. Its IUPAC name is 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[6-(4-methylpiperazin-1-yl)-2-(1,2,2-trifluoroethoxy)-3-pyridinyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[6-(4-methylpiperazin-1-yl)-2-(1,2,2-trifluoroethoxy)-3-pyridinyl]pyrimidine-2,4-diamine
• PubChem CID: 175579454
• Molecular Formula: C24H28ClF3N7O2P
• Molecular Weight: 569.96 g/mol
• Exact Mass: 569.17
• IUPAC Name: 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[6-(4-methylpiperazin-1-yl)-2-(1,2,2-trifluoroethoxy)-3-pyridinyl]pyrimidine-2,4-diamine
• SMILES: CN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4P(C)(C)=O)n3)c(OC(F)C(F)F)n2)CC1
• InChI: InChI=1S/C24H28ClF3N7O2P/c1-34-10-12-35(13-11-34)19-9-8-17(23(32-19)37-21(28)20(26)27)31-24-29-14-15(25)22(33-24)30-16-6-4-5-7-18(16)38(2,3)36/h4-9,14,20-21H,10-13H2,1-3H3,(H2,29,30,31,33)
• InChIKey: UFIWSBQLVAOLDL-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 95.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.96
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[6-(4-methylpiperazin-1-yl)-2-(1,2,2-trifluoroethoxy)-3-pyridinyl]pyrimidine-2,4-diamine?

The IUPAC name of 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[6-(4-methylpiperazin-1-yl)-2-(1,2,2-trifluoroethoxy)-3-pyridinyl]pyrimidine-2,4-diamine (CID 175579454) is 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[6-(4-methylpiperazin-1-yl)-2-(1,2,2-trifluoroethoxy)-3-pyridinyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[6-(4-methylpiperazin-1-yl)-2-(1,2,2-trifluoroethoxy)-3-pyridinyl]pyrimidine-2,4-diamine?

The canonical SMILES for 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[6-(4-methylpiperazin-1-yl)-2-(1,2,2-trifluoroethoxy)-3-pyridinyl]pyrimidine-2,4-diamine is CN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4P(C)(C)=O)n3)c(OC(F)C(F)F)n2)CC1.

What is the InChIKey of 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[6-(4-methylpiperazin-1-yl)-2-(1,2,2-trifluoroethoxy)-3-pyridinyl]pyrimidine-2,4-diamine?

The InChIKey is UFIWSBQLVAOLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClF3N7O2P/c1-34-10-12-35(13-11-34)19-9-8-17(23(32-19)37-21(28)20(26)27)31-24-29-14-15(25)22(33-24)30-16-6-4-5-7-18(16)38(2,3)36/h4-9,14,20-21H,10-13H2,1-3H3,(H2,29,30,31,33).

What are the key properties of 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[6-(4-methylpiperazin-1-yl)-2-(1,2,2-trifluoroethoxy)-3-pyridinyl]pyrimidine-2,4-diamine?

5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[6-(4-methylpiperazin-1-yl)-2-(1,2,2-trifluoroethoxy)-3-pyridinyl]pyrimidine-2,4-diamine has a molecular weight of 569.96 g/mol, XLogP of 4.95, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[6-(4-methylpiperazin-1-yl)-2-(1,2,2-trifluoroethoxy)-3-pyridinyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 175579454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).