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

C24H30N6O3 — CID 138629268

IUPACtert-butyl 6-[4-amino-3-[4-(methoxymethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOCc1ccc(-c2nn(C3CC4CC3N(C(=O)OC(C)(C)C)C4)c3ncnc(N)c23)cc1
InChIInChI=1S/C24H30N6O3/c1-24(2,3)33-23(31)29-11-15-9-17(29)18(10-15)30-22-19(21(25)26-13-27-22)20(28-30)16-7-5-14(6-8-16)12-32-4/h5-8,13,15,17-18H,9-12H2,1-4H3,(H2,25,26,27)
InChIKeyGYJGQOIZRDIOFK-UHFFFAOYSA-N
MW450.54 g/mol
LogP3.79
Rot. Bonds4

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

tert-butyl 6-[4-amino-3-[4-(methoxymethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 138629268) has the molecular formula C24H30N6O3 and a molecular weight of 450.54 g/mol. Its IUPAC name is tert-butyl 6-[4-amino-3-[4-(methoxymethyl)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-(methoxymethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID138629268
Molecular FormulaC24H30N6O3
Molecular Weight450.54 g/mol
Exact Mass450.24
IUPAC Nametert-butyl 6-[4-amino-3-[4-(methoxymethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOCc1ccc(-c2nn(C3CC4CC3N(C(=O)OC(C)(C)C)C4)c3ncnc(N)c23)cc1
InChIInChI=1S/C24H30N6O3/c1-24(2,3)33-23(31)29-11-15-9-17(29)18(10-15)30-22-19(21(25)26-13-27-22)20(28-30)16-7-5-14(6-8-16)12-32-4/h5-8,13,15,17-18H,9-12H2,1-4H3,(H2,25,26,27)
InChIKeyGYJGQOIZRDIOFK-UHFFFAOYSA-N
XLogP3.79
TPSA108.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 6-[4-amino-3-[4-(methoxymethyl)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 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
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 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 (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 (1S,4S,6S)-6-(6-aminopurin-9-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 57328033
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-methylsulfinylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 71513802
tert-butyl (3S)-3-[4-amino-3-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
CID 58506806
tert-butyl 4-[4-amino-3-[4-(phenylmethoxycarbonylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 22346662
tert-butyl (3R)-3-[4-amino-3-(4-cyanophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 146519136
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[4-amino-3-[4-(methoxymethyl)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-(methoxymethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 138629268) is tert-butyl 6-[4-amino-3-[4-(methoxymethyl)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-(methoxymethyl)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-(methoxymethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is COCc1ccc(-c2nn(C3CC4CC3N(C(=O)OC(C)(C)C)C4)c3ncnc(N)c23)cc1.
What is the InChIKey of tert-butyl 6-[4-amino-3-[4-(methoxymethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is GYJGQOIZRDIOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O3/c1-24(2,3)33-23(31)29-11-15-9-17(29)18(10-15)30-22-19(21(25)26-13-27-22)20(28-30)16-7-5-14(6-8-16)12-32-4/h5-8,13,15,17-18H,9-12H2,1-4H3,(H2,25,26,27).
What are the key properties of tert-butyl 6-[4-amino-3-[4-(methoxymethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 6-[4-amino-3-[4-(methoxymethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 450.54 g/mol, XLogP of 3.79, 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-(methoxymethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 138629268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).