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

C42H52F3N9O4 — CID 167242777

IUPAC1-methyl-3-[3-methyl-5-[3-[3-[4-[[4-[7-methyl-2-[[(2R)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]-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)N(C)C5=O)CC4)cc3)cn(C)c2n1
InChIInChI=1S/C42H52F3N9O4/c1-28(24-42(43,44)45)47-40-46-25-32-33(27-49(2)38(32)48-40)31-11-8-30(9-12-31)26-53-19-17-52(18-20-53)16-6-22-58-21-5-7-29-10-13-34-36(23-29)50(3)41(57)54(34)35-14-15-37(55)51(4)39(35)56/h8-13,23,25,27-28,35H,5-7,14-22,24,26H2,1-4H3,(H,46,47,48)/t28-,35?/m1/s1
InChIKeyAYNGUOUDPMATTK-SEZSJYDQSA-N
MW803.93 g/mol
LogP5.52
Rot. Bonds15

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

1-methyl-3-[3-methyl-5-[3-[3-[4-[[4-[7-methyl-2-[[(2R)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 167242777) has the molecular formula C42H52F3N9O4 and a molecular weight of 803.93 g/mol. Its IUPAC name is 1-methyl-3-[3-methyl-5-[3-[3-[4-[[4-[7-methyl-2-[[(2R)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name1-methyl-3-[3-methyl-5-[3-[3-[4-[[4-[7-methyl-2-[[(2R)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
PubChem CID167242777
Molecular FormulaC42H52F3N9O4
Molecular Weight803.93 g/mol
Exact Mass803.41
IUPAC Name1-methyl-3-[3-methyl-5-[3-[3-[4-[[4-[7-methyl-2-[[(2R)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]-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)N(C)C5=O)CC4)cc3)cn(C)c2n1
InChIInChI=1S/C42H52F3N9O4/c1-28(24-42(43,44)45)47-40-46-25-32-33(27-49(2)38(32)48-40)31-11-8-30(9-12-31)26-53-19-17-52(18-20-53)16-6-22-58-21-5-7-29-10-13-34-36(23-29)50(3)41(57)54(34)35-14-15-37(55)51(4)39(35)56/h8-13,23,25,27-28,35H,5-7,14-22,24,26H2,1-4H3,(H,46,47,48)/t28-,35?/m1/s1
InChIKeyAYNGUOUDPMATTK-SEZSJYDQSA-N
XLogP5.52
TPSA122.76 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500803.93
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[3-methyl-5-[3-[3-[4-[[4-[7-methyl-2-[[(2R)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The IUPAC name of 1-methyl-3-[3-methyl-5-[3-[3-[4-[[4-[7-methyl-2-[[(2R)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 167242777) is 1-methyl-3-[3-methyl-5-[3-[3-[4-[[4-[7-methyl-2-[[(2R)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 1-methyl-3-[3-methyl-5-[3-[3-[4-[[4-[7-methyl-2-[[(2R)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 1-methyl-3-[3-methyl-5-[3-[3-[4-[[4-[7-methyl-2-[[(2R)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]-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)N(C)C5=O)CC4)cc3)cn(C)c2n1.
What is the InChIKey of 1-methyl-3-[3-methyl-5-[3-[3-[4-[[4-[7-methyl-2-[[(2R)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The InChIKey is AYNGUOUDPMATTK-SEZSJYDQSA-N. The full InChI is InChI=1S/C42H52F3N9O4/c1-28(24-42(43,44)45)47-40-46-25-32-33(27-49(2)38(32)48-40)31-11-8-30(9-12-31)26-53-19-17-52(18-20-53)16-6-22-58-21-5-7-29-10-13-34-36(23-29)50(3)41(57)54(34)35-14-15-37(55)51(4)39(35)56/h8-13,23,25,27-28,35H,5-7,14-22,24,26H2,1-4H3,(H,46,47,48)/t28-,35?/m1/s1.
What are the key properties of 1-methyl-3-[3-methyl-5-[3-[3-[4-[[4-[7-methyl-2-[[(2R)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
1-methyl-3-[3-methyl-5-[3-[3-[4-[[4-[7-methyl-2-[[(2R)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 803.93 g/mol, XLogP of 5.52, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[3-methyl-5-[3-[3-[4-[[4-[7-methyl-2-[[(2R)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 167242777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).