3-[5-[3-[3-[2-[[4-[2-(3-chloro-5-fluoroanilino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methylamino]ethylamino]propoxy]propyl]-3,7-dimethyl-2-oxo-7,7a-dihydrobenzimidazol-1-yl]piperidine-2,6-dione

C47H57ClFN9O5 — CID 177212354

About 3-[5-[3-[3-[2-[[4-[2-(3-chloro-5-fluoroanilino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methylamino]ethylamino]propoxy]propyl]-3,7-dimethyl-2-oxo-7,7a-dihydrobenzimidazol-1-yl]piperidine-2,6-dione

3-[5-[3-[3-[2-[[4-[2-(3-chloro-5-fluoroanilino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methylamino]ethylamino]propoxy]propyl]-3,7-dimethyl-2-oxo-7,7a-dihydrobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 177212354) has the molecular formula C47H57ClFN9O5 and a molecular weight of 882.48 g/mol. Its IUPAC name is 3-[5-[3-[3-[2-[[4-[2-(3-chloro-5-fluoroanilino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methylamino]ethylamino]propoxy]propyl]-3,7-dimethyl-2-oxo-7,7a-dihydrobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[3-[3-[2-[[4-[2-(3-chloro-5-fluoroanilino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methylamino]ethylamino]propoxy]propyl]-3,7-dimethyl-2-oxo-7,7a-dihydrobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 177212354
• Molecular Formula: C47H57ClFN9O5
• Molecular Weight: 882.48 g/mol
• Exact Mass: 881.42
• IUPAC Name: 3-[5-[3-[3-[2-[[4-[2-(3-chloro-5-fluoroanilino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methylamino]ethylamino]propoxy]propyl]-3,7-dimethyl-2-oxo-7,7a-dihydrobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: CC1C=C(CCCOCCCNCCNCc2ccc(-c3cn(C4CCC(O)CC4)c4nc(Nc5cc(F)cc(Cl)c5)ncc34)cc2)C=C2C1N(C1CCC(=O)NC1=O)C(=O)N2C
• InChI: InChI=1S/C47H57ClFN9O5/c1-29-21-31(22-41-43(29)58(47(62)56(41)2)40-14-15-42(60)54-45(40)61)5-3-19-63-20-4-16-50-17-18-51-26-30-6-8-32(9-7-30)39-28-57(36-10-12-37(59)13-11-36)44-38(39)27-52-46(55-44)53-35-24-33(48)23-34(49)25-35/h6-9,21-25,27-29,36-37,40,43,50-51,59H,3-5,10-20,26H2,1-2H3,(H,52,53,55)(H,54,60,61)
• InChIKey: LEJSWAUXDLXHBM-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 165.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	882.48
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-[3-[2-[[4-[2-(3-chloro-5-fluoroanilino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methylamino]ethylamino]propoxy]propyl]-3,7-dimethyl-2-oxo-7,7a-dihydrobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[3-[3-[2-[[4-[2-(3-chloro-5-fluoroanilino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methylamino]ethylamino]propoxy]propyl]-3,7-dimethyl-2-oxo-7,7a-dihydrobenzimidazol-1-yl]piperidine-2,6-dione (CID 177212354) is 3-[5-[3-[3-[2-[[4-[2-(3-chloro-5-fluoroanilino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methylamino]ethylamino]propoxy]propyl]-3,7-dimethyl-2-oxo-7,7a-dihydrobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[3-[3-[2-[[4-[2-(3-chloro-5-fluoroanilino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methylamino]ethylamino]propoxy]propyl]-3,7-dimethyl-2-oxo-7,7a-dihydrobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[3-[3-[2-[[4-[2-(3-chloro-5-fluoroanilino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methylamino]ethylamino]propoxy]propyl]-3,7-dimethyl-2-oxo-7,7a-dihydrobenzimidazol-1-yl]piperidine-2,6-dione is CC1C=C(CCCOCCCNCCNCc2ccc(-c3cn(C4CCC(O)CC4)c4nc(Nc5cc(F)cc(Cl)c5)ncc34)cc2)C=C2C1N(C1CCC(=O)NC1=O)C(=O)N2C.

What is the InChIKey of 3-[5-[3-[3-[2-[[4-[2-(3-chloro-5-fluoroanilino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methylamino]ethylamino]propoxy]propyl]-3,7-dimethyl-2-oxo-7,7a-dihydrobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is LEJSWAUXDLXHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H57ClFN9O5/c1-29-21-31(22-41-43(29)58(47(62)56(41)2)40-14-15-42(60)54-45(40)61)5-3-19-63-20-4-16-50-17-18-51-26-30-6-8-32(9-7-30)39-28-57(36-10-12-37(59)13-11-36)44-38(39)27-52-46(55-44)53-35-24-33(48)23-34(49)25-35/h6-9,21-25,27-29,36-37,40,43,50-51,59H,3-5,10-20,26H2,1-2H3,(H,52,53,55)(H,54,60,61).

What are the key properties of 3-[5-[3-[3-[2-[[4-[2-(3-chloro-5-fluoroanilino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methylamino]ethylamino]propoxy]propyl]-3,7-dimethyl-2-oxo-7,7a-dihydrobenzimidazol-1-yl]piperidine-2,6-dione?

3-[5-[3-[3-[2-[[4-[2-(3-chloro-5-fluoroanilino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methylamino]ethylamino]propoxy]propyl]-3,7-dimethyl-2-oxo-7,7a-dihydrobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 882.48 g/mol, XLogP of 6.98, 18 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[3-[3-[2-[[4-[2-(3-chloro-5-fluoroanilino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methylamino]ethylamino]propoxy]propyl]-3,7-dimethyl-2-oxo-7,7a-dihydrobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 177212354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).