3-[7-[4-[[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C41H48ClN8O5P — CID 155400478

About 3-[7-[4-[[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[4-[[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 155400478) has the molecular formula C41H48ClN8O5P and a molecular weight of 799.31 g/mol. Its IUPAC name is 3-[7-[4-[[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[4-[[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 155400478
• Molecular Formula: C41H48ClN8O5P
• Molecular Weight: 799.31 g/mol
• Exact Mass: 798.32
• IUPAC Name: 3-[7-[4-[[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: COc1cc(N2CCC(NCCCCc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
• InChI: InChI=1S/C41H48ClN8O5P/c1-55-35-23-28(14-15-32(35)46-41-44-24-31(42)38(48-41)45-33-12-4-5-13-36(33)56(2,3)54)49-21-18-27(19-22-49)43-20-7-6-9-26-10-8-11-29-30(26)25-50(40(29)53)34-16-17-37(51)47-39(34)52/h4-5,8,10-15,23-24,27,34,43H,6-7,9,16-22,25H2,1-3H3,(H,47,51,52)(H2,44,45,46,48)
• InChIKey: VVHLNNHABVHWRC-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 157.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	799.31
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-[4-[[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[4-[[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 155400478) is 3-[7-[4-[[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[4-[[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[4-[[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COc1cc(N2CCC(NCCCCc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1.

What is the InChIKey of 3-[7-[4-[[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is VVHLNNHABVHWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48ClN8O5P/c1-55-35-23-28(14-15-32(35)46-41-44-24-31(42)38(48-41)45-33-12-4-5-13-36(33)56(2,3)54)49-21-18-27(19-22-49)43-20-7-6-9-26-10-8-11-29-30(26)25-50(40(29)53)34-16-17-37(51)47-39(34)52/h4-5,8,10-15,23-24,27,34,43H,6-7,9,16-22,25H2,1-3H3,(H,47,51,52)(H2,44,45,46,48).

What are the key properties of 3-[7-[4-[[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[4-[[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 799.31 g/mol, XLogP of 6.22, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[4-[[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 155400478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).