(3S)-3-[5-[[3-[2-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]azetidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C45H55F3N10O5 — CID 148851696

About (3S)-3-[5-[[3-[2-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]azetidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

(3S)-3-[5-[[3-[2-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]azetidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 148851696) has the molecular formula C45H55F3N10O5 and a molecular weight of 872.99 g/mol. Its IUPAC name is (3S)-3-[5-[[3-[2-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]azetidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3S)-3-[5-[[3-[2-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]azetidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 148851696
• Molecular Formula: C45H55F3N10O5
• Molecular Weight: 872.99 g/mol
• Exact Mass: 872.43
• IUPAC Name: (3S)-3-[5-[[3-[2-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]azetidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: Cn1c(=O)n([C@H]2CCC(=O)NC2=O)c2ccc(CN3CC(OCCN4CCN(Cc5ccc(-c6cn(C7CCC(O)CC7)c7nc(NCCC(F)(F)F)ncc67)cc5)CC4)C3)cc21
• InChI: InChI=1S/C45H55F3N10O5/c1-53-39-22-30(4-11-37(39)58(44(53)62)38-12-13-40(60)51-42(38)61)25-56-26-34(27-56)63-21-20-54-16-18-55(19-17-54)24-29-2-5-31(6-3-29)36-28-57(32-7-9-33(59)10-8-32)41-35(36)23-50-43(52-41)49-15-14-45(46,47)48/h2-6,11,22-23,28,32-34,38,59H,7-10,12-21,24-27H2,1H3,(H,49,50,52)(H,51,60,61)/t32?,33?,38-/m0/s1
• InChIKey: OXORPDNJCDUYIQ-BGXNNHDQSA-N
• XLogP: 4.59
• TPSA: 155.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.99
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[5-[[3-[2-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]azetidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of (3S)-3-[5-[[3-[2-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]azetidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 148851696) is (3S)-3-[5-[[3-[2-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]azetidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

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

The canonical SMILES for (3S)-3-[5-[[3-[2-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]azetidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cn1c(=O)n([C@H]2CCC(=O)NC2=O)c2ccc(CN3CC(OCCN4CCN(Cc5ccc(-c6cn(C7CCC(O)CC7)c7nc(NCCC(F)(F)F)ncc67)cc5)CC4)C3)cc21.

What is the InChIKey of (3S)-3-[5-[[3-[2-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]azetidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is OXORPDNJCDUYIQ-BGXNNHDQSA-N. The full InChI is InChI=1S/C45H55F3N10O5/c1-53-39-22-30(4-11-37(39)58(44(53)62)38-12-13-40(60)51-42(38)61)25-56-26-34(27-56)63-21-20-54-16-18-55(19-17-54)24-29-2-5-31(6-3-29)36-28-57(32-7-9-33(59)10-8-32)41-35(36)23-50-43(52-41)49-15-14-45(46,47)48/h2-6,11,22-23,28,32-34,38,59H,7-10,12-21,24-27H2,1H3,(H,49,50,52)(H,51,60,61)/t32?,33?,38-/m0/s1.

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

(3S)-3-[5-[[3-[2-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]azetidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 872.99 g/mol, XLogP of 4.59, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[5-[[3-[2-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]azetidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 148851696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).