tert-butyl 4-[4-(2-cyanophenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

C22H24N6O3 — CID 44514401

IUPACtert-butyl 4-[4-(2-cyanophenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2ncc3c(Oc4ccccc4C#N)ncnc32)CC1
InChIInChI=1S/C22H24N6O3/c1-22(2,3)31-21(29)27-10-8-16(9-11-27)28-19-17(13-26-28)20(25-14-24-19)30-18-7-5-4-6-15(18)12-23/h4-7,13-14,16H,8-11H2,1-3H3
InChIKeyPCBNIGCIDNEYDR-UHFFFAOYSA-N
MW420.47 g/mol
LogP4.06
Rot. Bonds3

About tert-butyl 4-[4-(2-cyanophenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-(2-cyanophenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (PubChem CID 44514401) has the molecular formula C22H24N6O3 and a molecular weight of 420.47 g/mol. Its IUPAC name is tert-butyl 4-[4-(2-cyanophenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(2-cyanophenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
PubChem CID44514401
Molecular FormulaC22H24N6O3
Molecular Weight420.47 g/mol
Exact Mass420.19
IUPAC Nametert-butyl 4-[4-(2-cyanophenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2ncc3c(Oc4ccccc4C#N)ncnc32)CC1
InChIInChI=1S/C22H24N6O3/c1-22(2,3)31-21(29)27-10-8-16(9-11-27)28-19-17(13-26-28)20(25-14-24-19)30-18-7-5-4-6-15(18)12-23/h4-7,13-14,16H,8-11H2,1-3H3
InChIKeyPCBNIGCIDNEYDR-UHFFFAOYSA-N
XLogP4.06
TPSA106.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(2-cyanophenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(2-cyanophenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (CID 44514401) is tert-butyl 4-[4-(2-cyanophenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(2-cyanophenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(2-cyanophenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2ncc3c(Oc4ccccc4C#N)ncnc32)CC1.
What is the InChIKey of tert-butyl 4-[4-(2-cyanophenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The InChIKey is PCBNIGCIDNEYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O3/c1-22(2,3)31-21(29)27-10-8-16(9-11-27)28-19-17(13-26-28)20(25-14-24-19)30-18-7-5-4-6-15(18)12-23/h4-7,13-14,16H,8-11H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(2-cyanophenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-(2-cyanophenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate has a molecular weight of 420.47 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(2-cyanophenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 44514401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).