3-[5-[3-[3-[4-[[4-[2-[[(2R)-4,4-difluorobutan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C46H59F2N9O5 — CID 153157419

About 3-[5-[3-[3-[4-[[4-[2-[[(2R)-4,4-difluorobutan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[5-[3-[3-[4-[[4-[2-[[(2R)-4,4-difluorobutan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 153157419) has the molecular formula C46H59F2N9O5 and a molecular weight of 856.03 g/mol. Its IUPAC name is 3-[5-[3-[3-[4-[[4-[2-[[(2R)-4,4-difluorobutan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[3-[3-[4-[[4-[2-[[(2R)-4,4-difluorobutan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 153157419
• Molecular Formula: C46H59F2N9O5
• Molecular Weight: 856.03 g/mol
• Exact Mass: 855.46
• IUPAC Name: 3-[5-[3-[3-[4-[[4-[2-[[(2R)-4,4-difluorobutan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: C[C@H](CC(F)F)Nc1ncc2c(-c3ccc(CN4CCN(CCCOCCCc5ccc6c(c5)n(C)c(=O)n6C5CCC(=O)NC5=O)CC4)cc3)cn(C3CCC(O)CC3)c2n1
• InChI: InChI=1S/C46H59F2N9O5/c1-30(25-41(47)48)50-45-49-27-36-37(29-56(43(36)52-45)34-11-13-35(58)14-12-34)33-9-6-32(7-10-33)28-55-21-19-54(20-22-55)18-4-24-62-23-3-5-31-8-15-38-40(26-31)53(2)46(61)57(38)39-16-17-42(59)51-44(39)60/h6-10,15,26-27,29-30,34-35,39,41,58H,3-5,11-14,16-25,28H2,1-2H3,(H,49,50,52)(H,51,59,60)/t30-,34?,35?,39?/m1/s1
• InChIKey: WBRIJDOYJFZZTL-YTWJOXJMSA-N
• XLogP: 5.82
• TPSA: 151.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	856.03
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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-[4-[[4-[2-[[(2R)-4,4-difluorobutan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[3-[3-[4-[[4-[2-[[(2R)-4,4-difluorobutan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 153157419) is 3-[5-[3-[3-[4-[[4-[2-[[(2R)-4,4-difluorobutan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[3-[3-[4-[[4-[2-[[(2R)-4,4-difluorobutan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[3-[3-[4-[[4-[2-[[(2R)-4,4-difluorobutan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is C[C@H](CC(F)F)Nc1ncc2c(-c3ccc(CN4CCN(CCCOCCCc5ccc6c(c5)n(C)c(=O)n6C5CCC(=O)NC5=O)CC4)cc3)cn(C3CCC(O)CC3)c2n1.

What is the InChIKey of 3-[5-[3-[3-[4-[[4-[2-[[(2R)-4,4-difluorobutan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is WBRIJDOYJFZZTL-YTWJOXJMSA-N. The full InChI is InChI=1S/C46H59F2N9O5/c1-30(25-41(47)48)50-45-49-27-36-37(29-56(43(36)52-45)34-11-13-35(58)14-12-34)33-9-6-32(7-10-33)28-55-21-19-54(20-22-55)18-4-24-62-23-3-5-31-8-15-38-40(26-31)53(2)46(61)57(38)39-16-17-42(59)51-44(39)60/h6-10,15,26-27,29-30,34-35,39,41,58H,3-5,11-14,16-25,28H2,1-2H3,(H,49,50,52)(H,51,59,60)/t30-,34?,35?,39?/m1/s1.

What are the key properties of 3-[5-[3-[3-[4-[[4-[2-[[(2R)-4,4-difluorobutan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[5-[3-[3-[4-[[4-[2-[[(2R)-4,4-difluorobutan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 856.03 g/mol, XLogP of 5.82, 17 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[3-[3-[4-[[4-[2-[[(2R)-4,4-difluorobutan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 153157419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).