tert-butyl 3-[4-amino-3-(3-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate

C26H27FN6O3 — CID 163887349

IUPACtert-butyl 3-[4-amino-3-(3-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2nc(-c3ccc(Oc4ccccc4)c(F)c3)c3c(N)ncnc32)C1
InChIInChI=1S/C26H27FN6O3/c1-26(2,3)36-25(34)32-12-11-17(14-32)33-24-21(23(28)29-15-30-24)22(31-33)16-9-10-20(19(27)13-16)35-18-7-5-4-6-8-18/h4-10,13,15,17H,11-12,14H2,1-3H3,(H2,28,29,30)
InChIKeyPYNWXZDLVFQCFB-UHFFFAOYSA-N
MW490.54 g/mol
LogP5.19
Rot. Bonds4

About tert-butyl 3-[4-amino-3-(3-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate

tert-butyl 3-[4-amino-3-(3-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate (PubChem CID 163887349) has the molecular formula C26H27FN6O3 and a molecular weight of 490.54 g/mol. Its IUPAC name is tert-butyl 3-[4-amino-3-(3-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-amino-3-(3-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
PubChem CID163887349
Molecular FormulaC26H27FN6O3
Molecular Weight490.54 g/mol
Exact Mass490.21
IUPAC Nametert-butyl 3-[4-amino-3-(3-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2nc(-c3ccc(Oc4ccccc4)c(F)c3)c3c(N)ncnc32)C1
InChIInChI=1S/C26H27FN6O3/c1-26(2,3)36-25(34)32-12-11-17(14-32)33-24-21(23(28)29-15-30-24)22(31-33)16-9-10-20(19(27)13-16)35-18-7-5-4-6-8-18/h4-10,13,15,17H,11-12,14H2,1-3H3,(H2,28,29,30)
InChIKeyPYNWXZDLVFQCFB-UHFFFAOYSA-N
XLogP5.19
TPSA108.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.54
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl (3R)-3-[4-amino-3-(3-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
CID 122597711
tert-butyl 3-[3-[4-[4-amino-3-(3-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]azetidin-1-yl]azetidine-1-carboxylate
CID 162434016
tert-butyl 3-[4-amino-3-(2-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
CID 142657517
tert-butyl 4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-fluoropiperidine-1-carboxylate
CID 155345344
tert-butyl 3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
CID 66990874
tert-butyl (3R)-3-[4-amino-3-[4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 86714484
tert-butyl 3-[4-amino-3-(4-amino-3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidine-1-carboxylate
CID 165404158
tert-butyl (3R)-3-[4-amino-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 71513574
tert-butyl 3-[(3S)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluoropiperidin-1-yl]azetidine-1-carboxylate
CID 167278582
tert-butyl 4-[4-amino-3-(3-fluoro-4-nitrophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 162386390
tert-butyl (3S)-3-[4-amino-3-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
CID 58506806
tert-butyl 3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
CID 118494285

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-amino-3-(3-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-amino-3-(3-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate (CID 163887349) is tert-butyl 3-[4-amino-3-(3-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-amino-3-(3-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-amino-3-(3-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2nc(-c3ccc(Oc4ccccc4)c(F)c3)c3c(N)ncnc32)C1.
What is the InChIKey of tert-butyl 3-[4-amino-3-(3-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate?
The InChIKey is PYNWXZDLVFQCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O3/c1-26(2,3)36-25(34)32-12-11-17(14-32)33-24-21(23(28)29-15-30-24)22(31-33)16-9-10-20(19(27)13-16)35-18-7-5-4-6-8-18/h4-10,13,15,17H,11-12,14H2,1-3H3,(H2,28,29,30).
What are the key properties of tert-butyl 3-[4-amino-3-(3-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate?
tert-butyl 3-[4-amino-3-(3-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 490.54 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-amino-3-(3-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 163887349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).