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

C46H58F3N9O5 — CID 153086041

IUPAC3-[5-[3-[3-[4-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2R)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESC[C@H](CC(F)(F)F)Nc1ncc2c(-c3ccc(CN4CCN(CCCOCCCc5ccc6c(c5)n(C)c(=O)n6C5CCC(=O)NC5=O)CC4)cc3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C46H58F3N9O5/c1-30(26-46(47,48)49)51-44-50-27-36-37(29-57(42(36)53-44)34-11-13-35(59)14-12-34)33-9-6-32(7-10-33)28-56-21-19-55(20-22-56)18-4-24-63-23-3-5-31-8-15-38-40(25-31)54(2)45(62)58(38)39-16-17-41(60)52-43(39)61/h6-10,15,25,27,29-30,34-35,39,59H,3-5,11-14,16-24,26,28H2,1-2H3,(H,50,51,53)(H,52,60,61)/t30-,34?,35?,39?/m1/s1
InChIKeyVOFQTFSONLEHMU-YTWJOXJMSA-N
MW874.02 g/mol
LogP6.12
Rot. Bonds16

About 3-[5-[3-[3-[4-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2R)-4,4,4-trifluorobutan-2-yl]amino]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-[7-(4-hydroxycyclohexyl)-2-[[(2R)-4,4,4-trifluorobutan-2-yl]amino]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 153086041) has the molecular formula C46H58F3N9O5 and a molecular weight of 874.02 g/mol. Its IUPAC name is 3-[5-[3-[3-[4-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2R)-4,4,4-trifluorobutan-2-yl]amino]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 Name3-[5-[3-[3-[4-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2R)-4,4,4-trifluorobutan-2-yl]amino]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 CID153086041
Molecular FormulaC46H58F3N9O5
Molecular Weight874.02 g/mol
Exact Mass873.45
IUPAC Name3-[5-[3-[3-[4-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2R)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESC[C@H](CC(F)(F)F)Nc1ncc2c(-c3ccc(CN4CCN(CCCOCCCc5ccc6c(c5)n(C)c(=O)n6C5CCC(=O)NC5=O)CC4)cc3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C46H58F3N9O5/c1-30(26-46(47,48)49)51-44-50-27-36-37(29-57(42(36)53-44)34-11-13-35(59)14-12-34)33-9-6-32(7-10-33)28-56-21-19-55(20-22-56)18-4-24-63-23-3-5-31-8-15-38-40(25-31)54(2)45(62)58(38)39-16-17-41(60)52-43(39)61/h6-10,15,25,27,29-30,34-35,39,59H,3-5,11-14,16-24,26,28H2,1-2H3,(H,50,51,53)(H,52,60,61)/t30-,34?,35?,39?/m1/s1
InChIKeyVOFQTFSONLEHMU-YTWJOXJMSA-N
XLogP6.12
TPSA151.78 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500874.02
LogP ≤ 56.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-[3-[4-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2R)-4,4,4-trifluorobutan-2-yl]amino]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-[7-(4-hydroxycyclohexyl)-2-[[(2R)-4,4,4-trifluorobutan-2-yl]amino]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 153086041) is 3-[5-[3-[3-[4-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2R)-4,4,4-trifluorobutan-2-yl]amino]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-[7-(4-hydroxycyclohexyl)-2-[[(2R)-4,4,4-trifluorobutan-2-yl]amino]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-[7-(4-hydroxycyclohexyl)-2-[[(2R)-4,4,4-trifluorobutan-2-yl]amino]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)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-[7-(4-hydroxycyclohexyl)-2-[[(2R)-4,4,4-trifluorobutan-2-yl]amino]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 VOFQTFSONLEHMU-YTWJOXJMSA-N. The full InChI is InChI=1S/C46H58F3N9O5/c1-30(26-46(47,48)49)51-44-50-27-36-37(29-57(42(36)53-44)34-11-13-35(59)14-12-34)33-9-6-32(7-10-33)28-56-21-19-55(20-22-56)18-4-24-63-23-3-5-31-8-15-38-40(25-31)54(2)45(62)58(38)39-16-17-41(60)52-43(39)61/h6-10,15,25,27,29-30,34-35,39,59H,3-5,11-14,16-24,26,28H2,1-2H3,(H,50,51,53)(H,52,60,61)/t30-,34?,35?,39?/m1/s1.
What are the key properties of 3-[5-[3-[3-[4-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2R)-4,4,4-trifluorobutan-2-yl]amino]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-[7-(4-hydroxycyclohexyl)-2-[[(2R)-4,4,4-trifluorobutan-2-yl]amino]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 874.02 g/mol, XLogP of 6.12, 16 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-[7-(4-hydroxycyclohexyl)-2-[[(2R)-4,4,4-trifluorobutan-2-yl]amino]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 153086041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).