tert-butyl 3-[4-amino-5-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate

C34H36FN7O4 — CID 123855315

IUPACtert-butyl 3-[4-amino-5-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate
SMILESCc1ncc(COc2cc(F)cc(Oc3ccc(-c4cn(C5CCCN(C(=O)OC(C)(C)C)C5)c5ncnc(N)c45)cc3)c2)cn1
InChIInChI=1S/C34H36FN7O4/c1-21-37-15-22(16-38-21)19-44-27-12-24(35)13-28(14-27)45-26-9-7-23(8-10-26)29-18-42(32-30(29)31(36)39-20-40-32)25-6-5-11-41(17-25)33(43)46-34(2,3)4/h7-10,12-16,18,20,25H,5-6,11,17,19H2,1-4H3,(H2,36,39,40)
InChIKeyYSKMVOKQVKWXIY-UHFFFAOYSA-N
MW625.71 g/mol
LogP6.86
Rot. Bonds7

About tert-butyl 3-[4-amino-5-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate

tert-butyl 3-[4-amino-5-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate (PubChem CID 123855315) has the molecular formula C34H36FN7O4 and a molecular weight of 625.71 g/mol. Its IUPAC name is tert-butyl 3-[4-amino-5-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-amino-5-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate
PubChem CID123855315
Molecular FormulaC34H36FN7O4
Molecular Weight625.71 g/mol
Exact Mass625.28
IUPAC Nametert-butyl 3-[4-amino-5-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate
SMILESCc1ncc(COc2cc(F)cc(Oc3ccc(-c4cn(C5CCCN(C(=O)OC(C)(C)C)C5)c5ncnc(N)c45)cc3)c2)cn1
InChIInChI=1S/C34H36FN7O4/c1-21-37-15-22(16-38-21)19-44-27-12-24(35)13-28(14-27)45-26-9-7-23(8-10-26)29-18-42(32-30(29)31(36)39-20-40-32)25-6-5-11-41(17-25)33(43)46-34(2,3)4/h7-10,12-16,18,20,25H,5-6,11,17,19H2,1-4H3,(H2,36,39,40)
InChIKeyYSKMVOKQVKWXIY-UHFFFAOYSA-N
XLogP6.86
TPSA130.51 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.71
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 3-[4-amino-5-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

7-[trans-4-(4-Methylpiperazin-1-Yl)cyclohexyl]-5-(4-Phenoxyphenyl)-7h-Pyrrolo[2,3-D]pyrimidin-4-Amine
CID 6539952
5-(4-Phenoxyphenyl)-7-(Tetrahydro-2h-Pyran-4-Yl)-7h-Pyrrolo[2,3-D]pyrimidin-4-Amine
CID 22736361
5-(4-Phenoxyphenyl)-7-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 9870993
3-[4-Amino-5-(4-methoxy-phenyl)-pyrrolo[2,3-d]pyrimidin-7-yl]-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 44381396
1-[4-[3-[4-Amino-5-[2-fluoro-5-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]piperazin-1-yl]ethanone
CID 68293755
1-[4-[3-[4-Amino-5-[2-fluoro-3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]piperazin-1-yl]ethanone
CID 68293853
Tert-butyl 4-[2-[4-methoxy-2-(3-morpholin-4-ylpropoxy)phenyl]imidazo[1,2-a]pyridin-7-yl]piperazine-1-carboxylate
CID 168276995
3-[4-[3-Fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 72694536
3-[4-[3-Fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 72695153
1-[4-[3-Fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]-3-(oxan-4-yl)imidazo[1,5-a]pyrazin-8-amine
CID 118102239
1-[4-[8-Amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]ethanone
CID 118102243
1-[4-[3-Fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-(oxan-4-yl)imidazo[1,5-a]pyrazin-8-amine
CID 118102270

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-amino-5-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-amino-5-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate (CID 123855315) is tert-butyl 3-[4-amino-5-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-amino-5-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-amino-5-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate is Cc1ncc(COc2cc(F)cc(Oc3ccc(-c4cn(C5CCCN(C(=O)OC(C)(C)C)C5)c5ncnc(N)c45)cc3)c2)cn1.
What is the InChIKey of tert-butyl 3-[4-amino-5-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate?
The InChIKey is YSKMVOKQVKWXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36FN7O4/c1-21-37-15-22(16-38-21)19-44-27-12-24(35)13-28(14-27)45-26-9-7-23(8-10-26)29-18-42(32-30(29)31(36)39-20-40-32)25-6-5-11-41(17-25)33(43)46-34(2,3)4/h7-10,12-16,18,20,25H,5-6,11,17,19H2,1-4H3,(H2,36,39,40).
What are the key properties of tert-butyl 3-[4-amino-5-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate?
tert-butyl 3-[4-amino-5-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate has a molecular weight of 625.71 g/mol, XLogP of 6.86, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-amino-5-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 123855315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).