tert-butyl (3R)-3-[4-amino-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

C23H30N6O4 — CID 71513574

IUPACtert-butyl (3R)-3-[4-amino-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
SMILESCOc1ccc(-c2nn([C@@H]3CCCN(C(=O)OC(C)(C)C)C3)c3ncnc(N)c23)cc1OC
InChIInChI=1S/C23H30N6O4/c1-23(2,3)33-22(30)28-10-6-7-15(12-28)29-21-18(20(24)25-13-26-21)19(27-29)14-8-9-16(31-4)17(11-14)32-5/h8-9,11,13,15H,6-7,10,12H2,1-5H3,(H2,24,25,26)/t15-/m1/s1
InChIKeyIVDJKSZHDYBTJG-OAHLLOKOSA-N
MW454.53 g/mol
LogP3.66
Rot. Bonds4

About tert-butyl (3R)-3-[4-amino-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

tert-butyl (3R)-3-[4-amino-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (PubChem CID 71513574) has the molecular formula C23H30N6O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is tert-butyl (3R)-3-[4-amino-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[4-amino-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
PubChem CID71513574
Molecular FormulaC23H30N6O4
Molecular Weight454.53 g/mol
Exact Mass454.23
IUPAC Nametert-butyl (3R)-3-[4-amino-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
SMILESCOc1ccc(-c2nn([C@@H]3CCCN(C(=O)OC(C)(C)C)C3)c3ncnc(N)c23)cc1OC
InChIInChI=1S/C23H30N6O4/c1-23(2,3)33-22(30)28-10-6-7-15(12-28)29-21-18(20(24)25-13-26-21)19(27-29)14-8-9-16(31-4)17(11-14)32-5/h8-9,11,13,15H,6-7,10,12H2,1-5H3,(H2,24,25,26)/t15-/m1/s1
InChIKeyIVDJKSZHDYBTJG-OAHLLOKOSA-N
XLogP3.66
TPSA117.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl (3R)-3-[4-amino-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

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CID 71513802
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CID 86714484
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CID 71222871
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CID 138503424
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[4-amino-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[4-amino-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (CID 71513574) is tert-butyl (3R)-3-[4-amino-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[4-amino-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[4-amino-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is COc1ccc(-c2nn([C@@H]3CCCN(C(=O)OC(C)(C)C)C3)c3ncnc(N)c23)cc1OC.
What is the InChIKey of tert-butyl (3R)-3-[4-amino-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The InChIKey is IVDJKSZHDYBTJG-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H30N6O4/c1-23(2,3)33-22(30)28-10-6-7-15(12-28)29-21-18(20(24)25-13-26-21)19(27-29)14-8-9-16(31-4)17(11-14)32-5/h8-9,11,13,15H,6-7,10,12H2,1-5H3,(H2,24,25,26)/t15-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[4-amino-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[4-amino-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate has a molecular weight of 454.53 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[4-amino-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 71513574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).