3-[5-[3-[3-[4-[[4-[2-[[(2R)-1,1-difluoropropan-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

C45H57F2N9O5 — CID 166023783

IUPAC3-[5-[3-[3-[4-[[4-[2-[[(2R)-1,1-difluoropropan-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
SMILESC[C@@H](Nc1ncc2c(-c3ccc(CN4CCN(CCCOCCCc5ccc6c(c5)n(C)c(=O)n6C5CCC(=O)NC5=O)CC4)cc3)cn(C3CCC(O)CC3)c2n1)C(F)F
InChIInChI=1S/C45H57F2N9O5/c1-29(41(46)47)49-44-48-26-35-36(28-55(42(35)51-44)33-11-13-34(57)14-12-33)32-9-6-31(7-10-32)27-54-21-19-53(20-22-54)18-4-24-61-23-3-5-30-8-15-37-39(25-30)52(2)45(60)56(37)38-16-17-40(58)50-43(38)59/h6-10,15,25-26,28-29,33-34,38,41,57H,3-5,11-14,16-24,27H2,1-2H3,(H,48,49,51)(H,50,58,59)/t29-,33?,34?,38?/m1/s1
InChIKeyNCYMDSAJUFCZLM-YSBZMHBISA-N
MW842.00 g/mol
LogP5.43
Rot. Bonds16

About 3-[5-[3-[3-[4-[[4-[2-[[(2R)-1,1-difluoropropan-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)-1,1-difluoropropan-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 166023783) has the molecular formula C45H57F2N9O5 and a molecular weight of 842.00 g/mol. Its IUPAC name is 3-[5-[3-[3-[4-[[4-[2-[[(2R)-1,1-difluoropropan-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 Name3-[5-[3-[3-[4-[[4-[2-[[(2R)-1,1-difluoropropan-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 CID166023783
Molecular FormulaC45H57F2N9O5
Molecular Weight842.00 g/mol
Exact Mass841.45
IUPAC Name3-[5-[3-[3-[4-[[4-[2-[[(2R)-1,1-difluoropropan-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
SMILESC[C@@H](Nc1ncc2c(-c3ccc(CN4CCN(CCCOCCCc5ccc6c(c5)n(C)c(=O)n6C5CCC(=O)NC5=O)CC4)cc3)cn(C3CCC(O)CC3)c2n1)C(F)F
InChIInChI=1S/C45H57F2N9O5/c1-29(41(46)47)49-44-48-26-35-36(28-55(42(35)51-44)33-11-13-34(57)14-12-33)32-9-6-31(7-10-32)27-54-21-19-53(20-22-54)18-4-24-61-23-3-5-30-8-15-37-39(25-30)52(2)45(60)56(37)38-16-17-40(58)50-43(38)59/h6-10,15,25-26,28-29,33-34,38,41,57H,3-5,11-14,16-24,27H2,1-2H3,(H,48,49,51)(H,50,58,59)/t29-,33?,34?,38?/m1/s1
InChIKeyNCYMDSAJUFCZLM-YSBZMHBISA-N
XLogP5.43
TPSA151.78 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500842.00
LogP ≤ 55.43
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-[2-[[(2R)-1,1-difluoropropan-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-[3-[4-[[4-[2-[[(2R)-1,1-difluoropropan-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)-1,1-difluoropropan-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 166023783) is 3-[5-[3-[3-[4-[[4-[2-[[(2R)-1,1-difluoropropan-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)-1,1-difluoropropan-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)-1,1-difluoropropan-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](Nc1ncc2c(-c3ccc(CN4CCN(CCCOCCCc5ccc6c(c5)n(C)c(=O)n6C5CCC(=O)NC5=O)CC4)cc3)cn(C3CCC(O)CC3)c2n1)C(F)F.
What is the InChIKey of 3-[5-[3-[3-[4-[[4-[2-[[(2R)-1,1-difluoropropan-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 NCYMDSAJUFCZLM-YSBZMHBISA-N. The full InChI is InChI=1S/C45H57F2N9O5/c1-29(41(46)47)49-44-48-26-35-36(28-55(42(35)51-44)33-11-13-34(57)14-12-33)32-9-6-31(7-10-32)27-54-21-19-53(20-22-54)18-4-24-61-23-3-5-30-8-15-37-39(25-30)52(2)45(60)56(37)38-16-17-40(58)50-43(38)59/h6-10,15,25-26,28-29,33-34,38,41,57H,3-5,11-14,16-24,27H2,1-2H3,(H,48,49,51)(H,50,58,59)/t29-,33?,34?,38?/m1/s1.
What are the key properties of 3-[5-[3-[3-[4-[[4-[2-[[(2R)-1,1-difluoropropan-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)-1,1-difluoropropan-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 842.00 g/mol, XLogP of 5.43, 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-[2-[[(2R)-1,1-difluoropropan-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 166023783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).