3-[4-[[4-[[2-methyl-7-(4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-ylphosphonic acid

C30H37F3N7O4P — CID 67255868

About 3-[4-[[4-[[2-methyl-7-(4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-ylphosphonic acid

3-[4-[[4-[[2-methyl-7-(4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-ylphosphonic acid (PubChem CID 67255868) has the molecular formula C30H37F3N7O4P and a molecular weight of 647.64 g/mol. Its IUPAC name is 3-[4-[[4-[[2-methyl-7-(4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-ylphosphonic acid.

Molecular Properties

• Compound Name: 3-[4-[[4-[[2-methyl-7-(4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-ylphosphonic acid
• PubChem CID: 67255868
• Molecular Formula: C30H37F3N7O4P
• Molecular Weight: 647.64 g/mol
• Exact Mass: 647.26
• IUPAC Name: 3-[4-[[4-[[2-methyl-7-(4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-ylphosphonic acid
• SMILES: CCC(CC)(c1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(N4CCN(C)CC4)c4c3C(=O)N(C)C4)n2)cc1)P(=O)(O)O
• InChI: InChI=1S/C30H37F3N7O4P/c1-5-29(6-2,45(42,43)44)19-7-9-20(10-8-19)35-28-34-17-22(30(31,32)33)26(37-28)36-23-11-12-24(40-15-13-38(3)14-16-40)21-18-39(4)27(41)25(21)23/h7-12,17H,5-6,13-16,18H2,1-4H3,(H2,42,43,44)(H2,34,35,36,37)
• InChIKey: PLWJIQNHROYJQE-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 134.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.64
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	4
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 3-[4-[[4-[[2-methyl-7-(4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-ylphosphonic acid?

The IUPAC name of 3-[4-[[4-[[2-methyl-7-(4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-ylphosphonic acid (CID 67255868) is 3-[4-[[4-[[2-methyl-7-(4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-ylphosphonic acid.

What is the SMILES notation for 3-[4-[[4-[[2-methyl-7-(4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-ylphosphonic acid?

The canonical SMILES for 3-[4-[[4-[[2-methyl-7-(4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-ylphosphonic acid is CCC(CC)(c1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(N4CCN(C)CC4)c4c3C(=O)N(C)C4)n2)cc1)P(=O)(O)O.

What is the InChIKey of 3-[4-[[4-[[2-methyl-7-(4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-ylphosphonic acid?

The InChIKey is PLWJIQNHROYJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F3N7O4P/c1-5-29(6-2,45(42,43)44)19-7-9-20(10-8-19)35-28-34-17-22(30(31,32)33)26(37-28)36-23-11-12-24(40-15-13-38(3)14-16-40)21-18-39(4)27(41)25(21)23/h7-12,17H,5-6,13-16,18H2,1-4H3,(H2,42,43,44)(H2,34,35,36,37).

What are the key properties of 3-[4-[[4-[[2-methyl-7-(4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-ylphosphonic acid?

3-[4-[[4-[[2-methyl-7-(4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-ylphosphonic acid has a molecular weight of 647.64 g/mol, XLogP of 5.51, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[4-[[2-methyl-7-(4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-ylphosphonic acid is sourced from PubChem (CID 67255868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).