6-[[4-[4-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione

C42H46ClFN9O5P — CID 175543244

About 6-[[4-[4-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione

6-[[4-[4-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione (PubChem CID 175543244) has the molecular formula C42H46ClFN9O5P and a molecular weight of 842.31 g/mol. Its IUPAC name is 6-[[4-[4-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione.

Molecular Properties

• Compound Name: 6-[[4-[4-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione
• PubChem CID: 175543244
• Molecular Formula: C42H46ClFN9O5P
• Molecular Weight: 842.31 g/mol
• Exact Mass: 841.30
• IUPAC Name: 6-[[4-[4-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione
• SMILES: COc1cc(N2CCN(C3CCN(Cc4cc(F)c5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)C)n1
• InChI: InChI=1S/C42H46ClFN9O5P/c1-58-34-22-27(8-9-31(34)47-42-45-23-29(43)38(49-42)46-32-6-4-5-7-35(32)59(2)3)52-18-16-51(17-19-52)26-12-14-50(15-13-26)24-25-20-28-37(30(44)21-25)41(57)53(40(28)56)33-10-11-36(54)48-39(33)55/h4-9,20-23,26,33H,10-19,24H2,1-3H3,(H,48,54,55)(H2,45,46,47,49)
• InChIKey: NEKJSGZPJLLXEQ-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 152.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	842.31
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[4-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione?

The IUPAC name of 6-[[4-[4-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione (CID 175543244) is 6-[[4-[4-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione.

What is the SMILES notation for 6-[[4-[4-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione?

The canonical SMILES for 6-[[4-[4-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione is COc1cc(N2CCN(C3CCN(Cc4cc(F)c5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)C)n1.

What is the InChIKey of 6-[[4-[4-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione?

The InChIKey is NEKJSGZPJLLXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46ClFN9O5P/c1-58-34-22-27(8-9-31(34)47-42-45-23-29(43)38(49-42)46-32-6-4-5-7-35(32)59(2)3)52-18-16-51(17-19-52)26-12-14-50(15-13-26)24-25-20-28-37(30(44)21-25)41(57)53(40(28)56)33-10-11-36(54)48-39(33)55/h4-9,20-23,26,33H,10-19,24H2,1-3H3,(H,48,54,55)(H2,45,46,47,49).

What are the key properties of 6-[[4-[4-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione?

6-[[4-[4-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione has a molecular weight of 842.31 g/mol, XLogP of 5.32, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[4-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione is sourced from PubChem (CID 175543244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).