3-[5-[1-[[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-6-fluoro-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

C43H51ClFN8O6P — CID 175880419

About 3-[5-[1-[[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-6-fluoro-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

3-[5-[1-[[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-6-fluoro-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (PubChem CID 175880419) has the molecular formula C43H51ClFN8O6P and a molecular weight of 861.36 g/mol. Its IUPAC name is 3-[5-[1-[[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-6-fluoro-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[1-[[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-6-fluoro-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 175880419
• Molecular Formula: C43H51ClFN8O6P
• Molecular Weight: 861.36 g/mol
• Exact Mass: 860.33
• IUPAC Name: 3-[5-[1-[[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-6-fluoro-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
• SMILES: COc1cc(N2CCC(CN3CCC(c4cc5c(cc4F)CN(C4CCC(=O)NC4=O)C5)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(=O)(OC)OC)n1
• InChI: InChI=1S/C43H51ClFN8O6P/c1-57-38-22-31(8-9-35(38)48-43-46-23-33(44)41(50-43)47-36-6-4-5-7-39(36)60(56,58-2)59-3)52-18-12-27(13-19-52)24-51-16-14-28(15-17-51)32-20-29-25-53(26-30(29)21-34(32)45)37-10-11-40(54)49-42(37)55/h4-9,20-23,27-28,37H,10-19,24-26H2,1-3H3,(H,49,54,55)(H2,46,47,48,50)
• InChIKey: NXMXAIZUJJURKD-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 150.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	861.36
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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 3-[5-[1-[[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-6-fluoro-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[1-[[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-6-fluoro-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (CID 175880419) is 3-[5-[1-[[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-6-fluoro-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[1-[[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-6-fluoro-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[1-[[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-6-fluoro-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is COc1cc(N2CCC(CN3CCC(c4cc5c(cc4F)CN(C4CCC(=O)NC4=O)C5)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(=O)(OC)OC)n1.

What is the InChIKey of 3-[5-[1-[[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-6-fluoro-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

The InChIKey is NXMXAIZUJJURKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H51ClFN8O6P/c1-57-38-22-31(8-9-35(38)48-43-46-23-33(44)41(50-43)47-36-6-4-5-7-39(36)60(56,58-2)59-3)52-18-12-27(13-19-52)24-51-16-14-28(15-17-51)32-20-29-25-53(26-30(29)21-34(32)45)37-10-11-40(54)49-42(37)55/h4-9,20-23,27-28,37H,10-19,24-26H2,1-3H3,(H,49,54,55)(H2,46,47,48,50).

What are the key properties of 3-[5-[1-[[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-6-fluoro-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

3-[5-[1-[[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-6-fluoro-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione has a molecular weight of 861.36 g/mol, XLogP of 7.09, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[1-[[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-6-fluoro-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 175880419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).