tert-butyl 6-[4-amino-3-[4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C28H29FN6O3 — CID 138629386

IUPACtert-butyl 6-[4-amino-3-[4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC1C(n1nc(-c3ccc(Oc4cccc(F)c4)cc3)c3c(N)ncnc31)C2
InChIInChI=1S/C28H29FN6O3/c1-28(2,3)38-27(36)34-14-16-11-21(34)22(12-16)35-26-23(25(30)31-15-32-26)24(33-35)17-7-9-19(10-8-17)37-20-6-4-5-18(29)13-20/h4-10,13,15-16,21-22H,11-12,14H2,1-3H3,(H2,30,31,32)
InChIKeyKYUUXZOJVZWAJH-UHFFFAOYSA-N
MW516.58 g/mol
LogP5.58
Rot. Bonds4

About tert-butyl 6-[4-amino-3-[4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 6-[4-amino-3-[4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 138629386) has the molecular formula C28H29FN6O3 and a molecular weight of 516.58 g/mol. Its IUPAC name is tert-butyl 6-[4-amino-3-[4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[4-amino-3-[4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID138629386
Molecular FormulaC28H29FN6O3
Molecular Weight516.58 g/mol
Exact Mass516.23
IUPAC Nametert-butyl 6-[4-amino-3-[4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC1C(n1nc(-c3ccc(Oc4cccc(F)c4)cc3)c3c(N)ncnc31)C2
InChIInChI=1S/C28H29FN6O3/c1-28(2,3)38-27(36)34-14-16-11-21(34)22(12-16)35-26-23(25(30)31-15-32-26)24(33-35)17-7-9-19(10-8-17)37-20-6-4-5-18(29)13-20/h4-10,13,15-16,21-22H,11-12,14H2,1-3H3,(H2,30,31,32)
InChIKeyKYUUXZOJVZWAJH-UHFFFAOYSA-N
XLogP5.58
TPSA108.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.58
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 6-[4-amino-3-[4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

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 6-[4-amino-3-[4-(methoxymethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 138629268
tert-butyl 6-[4-amino-3-[4-(pyridin-2-ylcarbamoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 138660519
tert-butyl (4R)-6-[4-amino-3-[4-[[3-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 138660163
tert-butyl 6-[4-amino-3-[4-[[2-(dimethylamino)phenyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 138660389
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
1-[6-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one
CID 138629405
tert-butyl N-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl]carbamate
CID 126701846
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
3-(4-phenoxyphenyl)-1-(2-propa-1,2-dienyl-2-azabicyclo[2.2.1]heptan-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 138629215
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-[4-amino-3-(3-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
CID 163887349

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[4-amino-3-[4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-[4-amino-3-[4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 138629386) is tert-butyl 6-[4-amino-3-[4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[4-amino-3-[4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-[4-amino-3-[4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2CC1C(n1nc(-c3ccc(Oc4cccc(F)c4)cc3)c3c(N)ncnc31)C2.
What is the InChIKey of tert-butyl 6-[4-amino-3-[4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is KYUUXZOJVZWAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN6O3/c1-28(2,3)38-27(36)34-14-16-11-21(34)22(12-16)35-26-23(25(30)31-15-32-26)24(33-35)17-7-9-19(10-8-17)37-20-6-4-5-18(29)13-20/h4-10,13,15-16,21-22H,11-12,14H2,1-3H3,(H2,30,31,32).
What are the key properties of tert-butyl 6-[4-amino-3-[4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 6-[4-amino-3-[4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 516.58 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[4-amino-3-[4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 138629386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).