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

C34H36N6O4 — CID 90075666

IUPACtert-butyl (3R)-3-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4cccc(OCc5ccccc5)c4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C34H36N6O4/c1-34(2,3)44-33(41)39-18-8-11-25(20-39)40-32-29(31(35)36-22-37-32)30(38-40)24-14-16-26(17-15-24)43-28-13-7-12-27(19-28)42-21-23-9-5-4-6-10-23/h4-7,9-10,12-17,19,22,25H,8,11,18,20-21H2,1-3H3,(H2,35,36,37)/t25-/m1/s1
InChIKeyJUOWGDOKZYVMTN-RUZDIDTESA-N
MW592.70 g/mol
LogP7.02
Rot. Bonds7

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

tert-butyl (3R)-3-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (PubChem CID 90075666) has the molecular formula C34H36N6O4 and a molecular weight of 592.70 g/mol. Its IUPAC name is tert-butyl (3R)-3-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
PubChem CID90075666
Molecular FormulaC34H36N6O4
Molecular Weight592.70 g/mol
Exact Mass592.28
IUPAC Nametert-butyl (3R)-3-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4cccc(OCc5ccccc5)c4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C34H36N6O4/c1-34(2,3)44-33(41)39-18-8-11-25(20-39)40-32-29(31(35)36-22-37-32)30(38-40)24-14-16-26(17-15-24)43-28-13-7-12-27(19-28)42-21-23-9-5-4-6-10-23/h4-7,9-10,12-17,19,22,25H,8,11,18,20-21H2,1-3H3,(H2,35,36,37)/t25-/m1/s1
InChIKeyJUOWGDOKZYVMTN-RUZDIDTESA-N
XLogP7.02
TPSA117.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.70
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (CID 90075666) is tert-butyl (3R)-3-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4cccc(OCc5ccccc5)c4)cc3)c3c(N)ncnc32)C1.
What is the InChIKey of tert-butyl (3R)-3-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The InChIKey is JUOWGDOKZYVMTN-RUZDIDTESA-N. The full InChI is InChI=1S/C34H36N6O4/c1-34(2,3)44-33(41)39-18-8-11-25(20-39)40-32-29(31(35)36-22-37-32)30(38-40)24-14-16-26(17-15-24)43-28-13-7-12-27(19-28)42-21-23-9-5-4-6-10-23/h4-7,9-10,12-17,19,22,25H,8,11,18,20-21H2,1-3H3,(H2,35,36,37)/t25-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate has a molecular weight of 592.70 g/mol, XLogP of 7.02, 7 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-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 90075666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).