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

C28H29FN6O3 — CID 138629408

IUPACtert-butyl 6-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC1C(n1nc(-c3ccc(Oc4ccccc4)cc3F)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)19-10-9-18(13-20(19)29)37-17-7-5-4-6-8-17/h4-10,13,15-16,21-22H,11-12,14H2,1-3H3,(H2,30,31,32)
InChIKeyUSPXOADOFYRWMU-UHFFFAOYSA-N
MW516.58 g/mol
LogP5.58
Rot. Bonds4

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

tert-butyl 6-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 138629408) has the molecular formula C28H29FN6O3 and a molecular weight of 516.58 g/mol. Its IUPAC name is tert-butyl 6-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID138629408
Molecular FormulaC28H29FN6O3
Molecular Weight516.58 g/mol
Exact Mass516.23
IUPAC Nametert-butyl 6-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC1C(n1nc(-c3ccc(Oc4ccccc4)cc3F)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)19-10-9-18(13-20(19)29)37-17-7-5-4-6-8-17/h4-10,13,15-16,21-22H,11-12,14H2,1-3H3,(H2,30,31,32)
InChIKeyUSPXOADOFYRWMU-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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[4-amino-3-(2-fluoro-4-phenoxyphenyl)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-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 138629408) is tert-butyl 6-[4-amino-3-(2-fluoro-4-phenoxyphenyl)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-(2-fluoro-4-phenoxyphenyl)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-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2CC1C(n1nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc31)C2.
What is the InChIKey of tert-butyl 6-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is USPXOADOFYRWMU-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)19-10-9-18(13-20(19)29)37-17-7-5-4-6-8-17/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-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 6-[4-amino-3-(2-fluoro-4-phenoxyphenyl)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-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 138629408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).