tert-butyl 4-[9-[1-(4-ethynylphenyl)ethyl]purin-6-yl]piperazine-1-carboxylate

C24H28N6O2 — CID 175397767

IUPACtert-butyl 4-[9-[1-(4-ethynylphenyl)ethyl]purin-6-yl]piperazine-1-carboxylate
SMILESC#Cc1ccc(C(C)n2cnc3c(N4CCN(C(=O)OC(C)(C)C)CC4)ncnc32)cc1
InChIInChI=1S/C24H28N6O2/c1-6-18-7-9-19(10-8-18)17(2)30-16-27-20-21(25-15-26-22(20)30)28-11-13-29(14-12-28)23(31)32-24(3,4)5/h1,7-10,15-17H,11-14H2,2-5H3
InChIKeyIALPXKHJXCVSLY-UHFFFAOYSA-N
MW432.53 g/mol
LogP3.47
Rot. Bonds3

About tert-butyl 4-[9-[1-(4-ethynylphenyl)ethyl]purin-6-yl]piperazine-1-carboxylate

tert-butyl 4-[9-[1-(4-ethynylphenyl)ethyl]purin-6-yl]piperazine-1-carboxylate (PubChem CID 175397767) has the molecular formula C24H28N6O2 and a molecular weight of 432.53 g/mol. Its IUPAC name is tert-butyl 4-[9-[1-(4-ethynylphenyl)ethyl]purin-6-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[9-[1-(4-ethynylphenyl)ethyl]purin-6-yl]piperazine-1-carboxylate
PubChem CID175397767
Molecular FormulaC24H28N6O2
Molecular Weight432.53 g/mol
Exact Mass432.23
IUPAC Nametert-butyl 4-[9-[1-(4-ethynylphenyl)ethyl]purin-6-yl]piperazine-1-carboxylate
SMILESC#Cc1ccc(C(C)n2cnc3c(N4CCN(C(=O)OC(C)(C)C)CC4)ncnc32)cc1
InChIInChI=1S/C24H28N6O2/c1-6-18-7-9-19(10-8-18)17(2)30-16-27-20-21(25-15-26-22(20)30)28-11-13-29(14-12-28)23(31)32-24(3,4)5/h1,7-10,15-17H,11-14H2,2-5H3
InChIKeyIALPXKHJXCVSLY-UHFFFAOYSA-N
XLogP3.47
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[9-[1-(4-ethynylphenyl)ethyl]purin-6-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[9-[1-(4-ethynylphenyl)ethyl]purin-6-yl]piperazine-1-carboxylate (CID 175397767) is tert-butyl 4-[9-[1-(4-ethynylphenyl)ethyl]purin-6-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[9-[1-(4-ethynylphenyl)ethyl]purin-6-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[9-[1-(4-ethynylphenyl)ethyl]purin-6-yl]piperazine-1-carboxylate is C#Cc1ccc(C(C)n2cnc3c(N4CCN(C(=O)OC(C)(C)C)CC4)ncnc32)cc1.
What is the InChIKey of tert-butyl 4-[9-[1-(4-ethynylphenyl)ethyl]purin-6-yl]piperazine-1-carboxylate?
The InChIKey is IALPXKHJXCVSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O2/c1-6-18-7-9-19(10-8-18)17(2)30-16-27-20-21(25-15-26-22(20)30)28-11-13-29(14-12-28)23(31)32-24(3,4)5/h1,7-10,15-17H,11-14H2,2-5H3.
What are the key properties of tert-butyl 4-[9-[1-(4-ethynylphenyl)ethyl]purin-6-yl]piperazine-1-carboxylate?
tert-butyl 4-[9-[1-(4-ethynylphenyl)ethyl]purin-6-yl]piperazine-1-carboxylate has a molecular weight of 432.53 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[9-[1-(4-ethynylphenyl)ethyl]purin-6-yl]piperazine-1-carboxylate is sourced from PubChem (CID 175397767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).