tert-butyl 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]pyrrolidine-1-carboxylate

C37H52F3N7O4 — CID 152818866

IUPACtert-butyl 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]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OCCN2CCN(Cc3ccc(-c4cn(C5CCC(O)CC5)c5nc(NCCC(F)(F)F)ncc45)cc3)CC2)C1
InChIInChI=1S/C37H52F3N7O4/c1-36(2,3)51-35(49)46-15-12-30(24-46)50-21-20-44-16-18-45(19-17-44)23-26-4-6-27(7-5-26)32-25-47(28-8-10-29(48)11-9-28)33-31(32)22-42-34(43-33)41-14-13-37(38,39)40/h4-7,22,25,28-30,48H,8-21,23-24H2,1-3H3,(H,41,42,43)
InChIKeySTCYROWMJJVFBT-UHFFFAOYSA-N
MW715.86 g/mol
LogP6.08
Rot. Bonds11

About tert-butyl 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]pyrrolidine-1-carboxylate

tert-butyl 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]pyrrolidine-1-carboxylate (PubChem CID 152818866) has the molecular formula C37H52F3N7O4 and a molecular weight of 715.86 g/mol. Its IUPAC name is tert-butyl 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]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 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]pyrrolidine-1-carboxylate
PubChem CID152818866
Molecular FormulaC37H52F3N7O4
Molecular Weight715.86 g/mol
Exact Mass715.40
IUPAC Nametert-butyl 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]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OCCN2CCN(Cc3ccc(-c4cn(C5CCC(O)CC5)c5nc(NCCC(F)(F)F)ncc45)cc3)CC2)C1
InChIInChI=1S/C37H52F3N7O4/c1-36(2,3)51-35(49)46-15-12-30(24-46)50-21-20-44-16-18-45(19-17-44)23-26-4-6-27(7-5-26)32-25-47(28-8-10-29(48)11-9-28)33-31(32)22-42-34(43-33)41-14-13-37(38,39)40/h4-7,22,25,28-30,48H,8-21,23-24H2,1-3H3,(H,41,42,43)
InChIKeySTCYROWMJJVFBT-UHFFFAOYSA-N
XLogP6.08
TPSA108.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.86
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 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]pyrrolidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

4-[5-[4-[[4-(2-pyrrolidin-3-yloxyethyl)piperazin-1-yl]methyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 172833573
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]pyrrolidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 166023999
4-[5-[4-[[4-[2-(azetidin-3-yloxy)ethyl]piperazin-1-yl]methyl]phenyl]-2-(propylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 167542056
(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
(3S)-3-[5-[[1-[1-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]piperidin-4-yl]oxymethyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 166023790
(3S)-3-[6-[2-[2-[2-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethylamino]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione
CID 162614531
(3S)-3-[5-[4-[3-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]azetidin-1-yl]butyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 166023852
tert-butyl 2-[2-[2-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]acetate;tert-butyl 2-[2-(2-hydroxyethoxy)ethoxy]acetate;tert-butyl 2-[2-(2-oxoethoxy)ethoxy]acetate;2-[2-[2-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]acetic acid;4-[5-[4-(piperazin-1-ylmethyl)phenyl]-2-(propylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;hydrochloride
CID 167610748
tert-butyl 4-[[4-[7-(4-oxocyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazine-1-carboxylate
CID 159680200
4-[5-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-[[(2R)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 167242691
4-[5-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 118443576
(2S,4R)-4-hydroxy-1-[(2S)-2-[7-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 166023786

Frequently Asked Questions

What is the IUPAC name of tert-butyl 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]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 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]pyrrolidine-1-carboxylate (CID 152818866) is tert-butyl 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]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 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]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 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]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(OCCN2CCN(Cc3ccc(-c4cn(C5CCC(O)CC5)c5nc(NCCC(F)(F)F)ncc45)cc3)CC2)C1.
What is the InChIKey of tert-butyl 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]pyrrolidine-1-carboxylate?
The InChIKey is STCYROWMJJVFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52F3N7O4/c1-36(2,3)51-35(49)46-15-12-30(24-46)50-21-20-44-16-18-45(19-17-44)23-26-4-6-27(7-5-26)32-25-47(28-8-10-29(48)11-9-28)33-31(32)22-42-34(43-33)41-14-13-37(38,39)40/h4-7,22,25,28-30,48H,8-21,23-24H2,1-3H3,(H,41,42,43).
What are the key properties of tert-butyl 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]pyrrolidine-1-carboxylate?
tert-butyl 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]pyrrolidine-1-carboxylate has a molecular weight of 715.86 g/mol, XLogP of 6.08, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 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]pyrrolidine-1-carboxylate is sourced from PubChem (CID 152818866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).