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

C42H50ClN8O8P — CID 162256334

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

3-[7-[5-[[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]pentoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 162256334) has the molecular formula C42H50ClN8O8P and a molecular weight of 861.34 g/mol. Its IUPAC name is 3-[7-[5-[[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]pentoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[5-[[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]pentoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 162256334
• Molecular Formula: C42H50ClN8O8P
• Molecular Weight: 861.34 g/mol
• Exact Mass: 860.32
• IUPAC Name: 3-[7-[5-[[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]pentoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: COc1cc(N2CCC(NCCCCCOc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(=O)(OC)OC)n1
• InChI: InChI=1S/C42H50ClN8O8P/c1-56-36-24-28(14-15-32(36)47-42-45-25-31(43)39(49-42)46-33-11-5-6-13-37(33)60(55,57-2)58-3)50-21-18-27(19-22-50)44-20-7-4-8-23-59-35-12-9-10-29-30(35)26-51(41(29)54)34-16-17-38(52)48-40(34)53/h5-6,9-15,24-25,27,34,44H,4,7-8,16-23,26H2,1-3H3,(H,48,52,53)(H2,45,46,47,49)
• InChIKey: ZYQJKIKUVIYIKN-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 185.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	861.34
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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-[5-[[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]pentoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[5-[[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]pentoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 162256334) is 3-[7-[5-[[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]pentoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[7-[5-[[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]pentoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COc1cc(N2CCC(NCCCCCOc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(=O)(OC)OC)n1.

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

The InChIKey is ZYQJKIKUVIYIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50ClN8O8P/c1-56-36-24-28(14-15-32(36)47-42-45-25-31(43)39(49-42)46-33-11-5-6-13-37(33)60(55,57-2)58-3)50-21-18-27(19-22-50)44-20-7-4-8-23-59-35-12-9-10-29-30(35)26-51(41(29)54)34-16-17-38(52)48-40(34)53/h5-6,9-15,24-25,27,34,44H,4,7-8,16-23,26H2,1-3H3,(H,48,52,53)(H2,45,46,47,49).

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

3-[7-[5-[[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]pentoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 861.34 g/mol, XLogP of 6.31, 18 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[5-[[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]pentoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 162256334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).