3-[6-[7-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]ethylamino]hept-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C43H48ClN7O6S — CID 156841674

About 3-[6-[7-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]ethylamino]hept-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[7-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]ethylamino]hept-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 156841674) has the molecular formula C43H48ClN7O6S and a molecular weight of 826.42 g/mol. Its IUPAC name is 3-[6-[7-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]ethylamino]hept-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[7-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]ethylamino]hept-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 156841674
• Molecular Formula: C43H48ClN7O6S
• Molecular Weight: 826.42 g/mol
• Exact Mass: 825.31
• IUPAC Name: 3-[6-[7-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]ethylamino]hept-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: COc1cc(CCNCCCCCC#Cc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
• InChI: InChI=1S/C43H48ClN7O6S/c1-27(2)58(55,56)38-14-10-9-13-34(38)47-40-33(44)25-46-43(50-40)48-35-22-28(3)30(24-37(35)57-4)19-21-45-20-11-7-5-6-8-12-29-15-16-32-31(23-29)26-51(42(32)54)36-17-18-39(52)49-41(36)53/h9-10,13-16,22-25,27,36,45H,5-7,11,17-21,26H2,1-4H3,(H,49,52,53)(H2,46,47,48,50)
• InChIKey: QUJXRLPHPTVEND-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 171.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	826.42
LogP ≤ 5	6.62
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': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[7-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]ethylamino]hept-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[7-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]ethylamino]hept-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 156841674) is 3-[6-[7-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]ethylamino]hept-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[7-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]ethylamino]hept-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[7-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]ethylamino]hept-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COc1cc(CCNCCCCCC#Cc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.

What is the InChIKey of 3-[6-[7-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]ethylamino]hept-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is QUJXRLPHPTVEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48ClN7O6S/c1-27(2)58(55,56)38-14-10-9-13-34(38)47-40-33(44)25-46-43(50-40)48-35-22-28(3)30(24-37(35)57-4)19-21-45-20-11-7-5-6-8-12-29-15-16-32-31(23-29)26-51(42(32)54)36-17-18-39(52)49-41(36)53/h9-10,13-16,22-25,27,36,45H,5-7,11,17-21,26H2,1-4H3,(H,49,52,53)(H2,46,47,48,50).

What are the key properties of 3-[6-[7-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]ethylamino]hept-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[7-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]ethylamino]hept-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 826.42 g/mol, XLogP of 6.62, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[7-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]ethylamino]hept-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 156841674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).