3-[5-[3-[2-[4-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]piperidin-1-yl]ethoxy]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C52H58ClFN10O5 — CID 177212149

About 3-[5-[3-[2-[4-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]piperidin-1-yl]ethoxy]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[5-[3-[2-[4-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]piperidin-1-yl]ethoxy]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 177212149) has the molecular formula C52H58ClFN10O5 and a molecular weight of 957.55 g/mol. Its IUPAC name is 3-[5-[3-[2-[4-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]piperidin-1-yl]ethoxy]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[3-[2-[4-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]piperidin-1-yl]ethoxy]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 177212149
• Molecular Formula: C52H58ClFN10O5
• Molecular Weight: 957.55 g/mol
• Exact Mass: 956.43
• IUPAC Name: 3-[5-[3-[2-[4-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]piperidin-1-yl]ethoxy]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C#CCOCCN3CCC(N4CCN(Cc5ccc(-c6cn(C7CCC(O)CC7)c7nc(Nc8cc(F)cc(Cl)c8)ncc67)cc5)CC4)CC3)cc21
• InChI: InChI=1S/C52H58ClFN10O5/c1-59-47-27-34(6-13-45(47)64(52(59)68)46-14-15-48(66)57-50(46)67)3-2-25-69-26-24-60-18-16-40(17-19-60)62-22-20-61(21-23-62)32-35-4-7-36(8-5-35)44-33-63(41-9-11-42(65)12-10-41)49-43(44)31-55-51(58-49)56-39-29-37(53)28-38(54)30-39/h4-8,13,27-31,33,40-42,46,65H,9-12,14-26,32H2,1H3,(H,55,56,58)(H,57,66,67)
• InChIKey: YQNGYOSXEVATTD-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 155.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	957.55
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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-[5-[3-[2-[4-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]piperidin-1-yl]ethoxy]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[3-[2-[4-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]piperidin-1-yl]ethoxy]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 177212149) is 3-[5-[3-[2-[4-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]piperidin-1-yl]ethoxy]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[3-[2-[4-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]piperidin-1-yl]ethoxy]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[3-[2-[4-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]piperidin-1-yl]ethoxy]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C#CCOCCN3CCC(N4CCN(Cc5ccc(-c6cn(C7CCC(O)CC7)c7nc(Nc8cc(F)cc(Cl)c8)ncc67)cc5)CC4)CC3)cc21.

What is the InChIKey of 3-[5-[3-[2-[4-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]piperidin-1-yl]ethoxy]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is YQNGYOSXEVATTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H58ClFN10O5/c1-59-47-27-34(6-13-45(47)64(52(59)68)46-14-15-48(66)57-50(46)67)3-2-25-69-26-24-60-18-16-40(17-19-60)62-22-20-61(21-23-62)32-35-4-7-36(8-5-35)44-33-63(41-9-11-42(65)12-10-41)49-43(44)31-55-51(58-49)56-39-29-37(53)28-38(54)30-39/h4-8,13,27-31,33,40-42,46,65H,9-12,14-26,32H2,1H3,(H,55,56,58)(H,57,66,67).

What are the key properties of 3-[5-[3-[2-[4-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]piperidin-1-yl]ethoxy]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[5-[3-[2-[4-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]piperidin-1-yl]ethoxy]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 957.55 g/mol, XLogP of 6.39, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[3-[2-[4-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]piperidin-1-yl]ethoxy]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 177212149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).