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

C31H37F3N7O5P — CID 67255036

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

3-[4-[[4-[[7-(4-acetylpiperazin-1-yl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-ylphosphonic acid (PubChem CID 67255036) has the molecular formula C31H37F3N7O5P and a molecular weight of 675.65 g/mol. Its IUPAC name is 3-[4-[[4-[[7-(4-acetylpiperazin-1-yl)-2-methyl-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-[[7-(4-acetylpiperazin-1-yl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-ylphosphonic acid
• PubChem CID: 67255036
• Molecular Formula: C31H37F3N7O5P
• Molecular Weight: 675.65 g/mol
• Exact Mass: 675.25
• IUPAC Name: 3-[4-[[4-[[7-(4-acetylpiperazin-1-yl)-2-methyl-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(C)=O)CC4)c4c3C(=O)N(C)C4)n2)cc1)P(=O)(O)O
• InChI: InChI=1S/C31H37F3N7O5P/c1-5-30(6-2,47(44,45)46)20-7-9-21(10-8-20)36-29-35-17-23(31(32,33)34)27(38-29)37-24-11-12-25(22-18-39(4)28(43)26(22)24)41-15-13-40(14-16-41)19(3)42/h7-12,17H,5-6,13-16,18H2,1-4H3,(H2,44,45,46)(H2,35,36,37,38)
• InChIKey: LVSWQRMCFPTARW-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 151.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.65
LogP ≤ 5	5.43
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-[[7-(4-acetylpiperazin-1-yl)-2-methyl-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-[[7-(4-acetylpiperazin-1-yl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-ylphosphonic acid (CID 67255036) is 3-[4-[[4-[[7-(4-acetylpiperazin-1-yl)-2-methyl-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-[[7-(4-acetylpiperazin-1-yl)-2-methyl-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-[[7-(4-acetylpiperazin-1-yl)-2-methyl-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(C)=O)CC4)c4c3C(=O)N(C)C4)n2)cc1)P(=O)(O)O.

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

The InChIKey is LVSWQRMCFPTARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F3N7O5P/c1-5-30(6-2,47(44,45)46)20-7-9-21(10-8-20)36-29-35-17-23(31(32,33)34)27(38-29)37-24-11-12-25(22-18-39(4)28(43)26(22)24)41-15-13-40(14-16-41)19(3)42/h7-12,17H,5-6,13-16,18H2,1-4H3,(H2,44,45,46)(H2,35,36,37,38).

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

3-[4-[[4-[[7-(4-acetylpiperazin-1-yl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-ylphosphonic acid has a molecular weight of 675.65 g/mol, XLogP of 5.43, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[4-[[7-(4-acetylpiperazin-1-yl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-ylphosphonic acid is sourced from PubChem (CID 67255036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).