tert-butyl 2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-hydroxycyclohexyl]acetate

C29H33N5O4 — CID 22347293

IUPACtert-butyl 2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-hydroxycyclohexyl]acetate
SMILESCC(C)(C)OC(=O)CC1(O)CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1
InChIInChI=1S/C29H33N5O4/c1-28(2,3)38-23(35)17-29(36)15-13-20(14-16-29)34-27-24(26(30)31-18-32-27)25(33-34)19-9-11-22(12-10-19)37-21-7-5-4-6-8-21/h4-12,18,20,36H,13-17H2,1-3H3,(H2,30,31,32)
InChIKeyGIEMEZIOHIBPDU-UHFFFAOYSA-N
MW515.61 g/mol
LogP5.45
Rot. Bonds6

About tert-butyl 2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-hydroxycyclohexyl]acetate

tert-butyl 2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-hydroxycyclohexyl]acetate (PubChem CID 22347293) has the molecular formula C29H33N5O4 and a molecular weight of 515.61 g/mol. Its IUPAC name is tert-butyl 2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-hydroxycyclohexyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-hydroxycyclohexyl]acetate
PubChem CID22347293
Molecular FormulaC29H33N5O4
Molecular Weight515.61 g/mol
Exact Mass515.25
IUPAC Nametert-butyl 2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-hydroxycyclohexyl]acetate
SMILESCC(C)(C)OC(=O)CC1(O)CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1
InChIInChI=1S/C29H33N5O4/c1-28(2,3)38-23(35)17-29(36)15-13-20(14-16-29)34-27-24(26(30)31-18-32-27)25(33-34)19-9-11-22(12-10-19)37-21-7-5-4-6-8-21/h4-12,18,20,36H,13-17H2,1-3H3,(H2,30,31,32)
InChIKeyGIEMEZIOHIBPDU-UHFFFAOYSA-N
XLogP5.45
TPSA125.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.61
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

1-(aminomethyl)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol
CID 22346833
tert-butyl 8-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azaspiro[4.5]decane-2-carboxylate
CID 167206919
4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-cyclopropylcyclohexan-1-ol
CID 155003483
3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-methylcyclopentan-1-ol
CID 154638063
tert-butyl N-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl]carbamate
CID 126701846
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
1-(aminomethyl)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutan-1-ol
CID 22346902
1-(2-ethyl-2-azaspiro[3.5]nonan-7-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 166940606
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 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 (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
(2S)-2-amino-1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-methylpentan-1-one
CID 134222444

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-hydroxycyclohexyl]acetate?
The IUPAC name of tert-butyl 2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-hydroxycyclohexyl]acetate (CID 22347293) is tert-butyl 2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-hydroxycyclohexyl]acetate.
What is the SMILES notation for tert-butyl 2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-hydroxycyclohexyl]acetate?
The canonical SMILES for tert-butyl 2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-hydroxycyclohexyl]acetate is CC(C)(C)OC(=O)CC1(O)CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1.
What is the InChIKey of tert-butyl 2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-hydroxycyclohexyl]acetate?
The InChIKey is GIEMEZIOHIBPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O4/c1-28(2,3)38-23(35)17-29(36)15-13-20(14-16-29)34-27-24(26(30)31-18-32-27)25(33-34)19-9-11-22(12-10-19)37-21-7-5-4-6-8-21/h4-12,18,20,36H,13-17H2,1-3H3,(H2,30,31,32).
What are the key properties of tert-butyl 2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-hydroxycyclohexyl]acetate?
tert-butyl 2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-hydroxycyclohexyl]acetate has a molecular weight of 515.61 g/mol, XLogP of 5.45, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-hydroxycyclohexyl]acetate is sourced from PubChem (CID 22347293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).