tert-butyl 6-[4-(methylamino)-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate

C28H31N7O3 — CID 144719041

IUPACtert-butyl 6-[4-(methylamino)-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCNc1ncnc2c1c(-c1ccc(Oc3ccccc3)nc1)nn2C1CC2(C1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C28H31N7O3/c1-27(2,3)38-26(36)34-15-28(16-34)12-19(13-28)35-25-22(24(29-4)31-17-32-25)23(33-35)18-10-11-21(30-14-18)37-20-8-6-5-7-9-20/h5-11,14,17,19H,12-13,15-16H2,1-4H3,(H,29,31,32)
InChIKeyRXPVKNAAWNBHCZ-UHFFFAOYSA-N
MW513.60 g/mol
LogP5.29
Rot. Bonds5

About tert-butyl 6-[4-(methylamino)-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-[4-(methylamino)-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 144719041) has the molecular formula C28H31N7O3 and a molecular weight of 513.60 g/mol. Its IUPAC name is tert-butyl 6-[4-(methylamino)-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[4-(methylamino)-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID144719041
Molecular FormulaC28H31N7O3
Molecular Weight513.60 g/mol
Exact Mass513.25
IUPAC Nametert-butyl 6-[4-(methylamino)-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCNc1ncnc2c1c(-c1ccc(Oc3ccccc3)nc1)nn2C1CC2(C1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C28H31N7O3/c1-27(2,3)38-26(36)34-15-28(16-34)12-19(13-28)35-25-22(24(29-4)31-17-32-25)23(33-35)18-10-11-21(30-14-18)37-20-8-6-5-7-9-20/h5-11,14,17,19H,12-13,15-16H2,1-4H3,(H,29,31,32)
InChIKeyRXPVKNAAWNBHCZ-UHFFFAOYSA-N
XLogP5.29
TPSA107.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.60
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 6-[4-(methylamino)-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate with MolForge

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Related Compounds

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
tert-butyl 6-[5-amino-4-cyano-3-(6-phenoxy-3-pyridinyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate;ethane;methane
CID 144571812
1-[6-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]but-2-yn-1-one
CID 85473257
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 2-[4-amino-3-(5-phenoxy-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 90439936
6-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid
CID 141439322
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 (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-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-fluoropiperidine-1-carboxylate
CID 155345344
tert-butyl N-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl]carbamate
CID 126701846
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-[3-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 139465193

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[4-(methylamino)-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of 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) is tert-butyl 6-[4-(methylamino)-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[4-(methylamino)-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-[4-(methylamino)-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate is CNc1ncnc2c1c(-c1ccc(Oc3ccccc3)nc1)nn2C1CC2(C1)CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 6-[4-(methylamino)-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is RXPVKNAAWNBHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O3/c1-27(2,3)38-26(36)34-15-28(16-34)12-19(13-28)35-25-22(24(29-4)31-17-32-25)23(33-35)18-10-11-21(30-14-18)37-20-8-6-5-7-9-20/h5-11,14,17,19H,12-13,15-16H2,1-4H3,(H,29,31,32).
What are the key properties of tert-butyl 6-[4-(methylamino)-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-[4-(methylamino)-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 513.60 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[4-(methylamino)-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 144719041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).