tert-butyl 2-[4-amino-3-(5-phenoxy-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate

C28H31N7O3 — CID 90439936

IUPACtert-butyl 2-[4-amino-3-(5-phenoxy-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC(n3nc(-c4ccc(Oc5ccccc5)cn4)c4c(N)ncnc43)C2)C1
InChIInChI=1S/C28H31N7O3/c1-27(2,3)38-26(36)34-12-11-28(16-34)13-18(14-28)35-25-22(24(29)31-17-32-25)23(33-35)21-10-9-20(15-30-21)37-19-7-5-4-6-8-19/h4-10,15,17-18H,11-14,16H2,1-3H3,(H2,29,31,32)
InChIKeyCBLSWKBWAIAVRR-UHFFFAOYSA-N
MW513.60 g/mol
LogP5.22
Rot. Bonds4

About tert-butyl 2-[4-amino-3-(5-phenoxy-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate

tert-butyl 2-[4-amino-3-(5-phenoxy-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate (PubChem CID 90439936) has the molecular formula C28H31N7O3 and a molecular weight of 513.60 g/mol. Its IUPAC name is tert-butyl 2-[4-amino-3-(5-phenoxy-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-amino-3-(5-phenoxy-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
PubChem CID90439936
Molecular FormulaC28H31N7O3
Molecular Weight513.60 g/mol
Exact Mass513.25
IUPAC Nametert-butyl 2-[4-amino-3-(5-phenoxy-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC(n3nc(-c4ccc(Oc5ccccc5)cn4)c4c(N)ncnc43)C2)C1
InChIInChI=1S/C28H31N7O3/c1-27(2,3)38-26(36)34-12-11-28(16-34)13-18(14-28)35-25-22(24(29)31-17-32-25)23(33-35)21-10-9-20(15-30-21)37-19-7-5-4-6-8-19/h4-10,15,17-18H,11-14,16H2,1-3H3,(H2,29,31,32)
InChIKeyCBLSWKBWAIAVRR-UHFFFAOYSA-N
XLogP5.22
TPSA121.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.60
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 2-[4-amino-3-(5-phenoxy-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate with MolForge

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Related Compounds

tert-butyl 8-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azaspiro[4.5]decane-2-carboxylate
CID 167206919
tert-butyl 6-[6-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 178016170
(E)-1-[2-[4-amino-3-(5-phenoxy-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-6-azaspiro[3.4]octan-6-yl]non-2-en-1-one
CID 134502659
6-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid
CID 141439322
1-[4-[4-amino-3-(5-phenoxy-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]but-2-yn-1-one
CID 123161890
tert-butyl (3aS,6aR)-5-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]azetidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 155345529
tert-butyl 4-[[1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 162719606
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-[(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 3-[4-amino-3-(2-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
CID 142657517
tert-butyl 6-[4-(methylamino)-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 144719041
1-[7-(1-methylazetidin-3-yl)-7-azaspiro[3.5]nonan-2-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 178016169

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-amino-3-(5-phenoxy-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
The IUPAC name of tert-butyl 2-[4-amino-3-(5-phenoxy-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate (CID 90439936) is tert-butyl 2-[4-amino-3-(5-phenoxy-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-amino-3-(5-phenoxy-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
The canonical SMILES for tert-butyl 2-[4-amino-3-(5-phenoxy-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC(n3nc(-c4ccc(Oc5ccccc5)cn4)c4c(N)ncnc43)C2)C1.
What is the InChIKey of tert-butyl 2-[4-amino-3-(5-phenoxy-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
The InChIKey is CBLSWKBWAIAVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O3/c1-27(2,3)38-26(36)34-12-11-28(16-34)13-18(14-28)35-25-22(24(29)31-17-32-25)23(33-35)21-10-9-20(15-30-21)37-19-7-5-4-6-8-19/h4-10,15,17-18H,11-14,16H2,1-3H3,(H2,29,31,32).
What are the key properties of tert-butyl 2-[4-amino-3-(5-phenoxy-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
tert-butyl 2-[4-amino-3-(5-phenoxy-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate has a molecular weight of 513.60 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-amino-3-(5-phenoxy-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate is sourced from PubChem (CID 90439936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).