2-[[(2'R)-2'-aminospiro[bicyclo[1.1.0]butane-2,1'-cyclohexane]-1-yl]methyl]-N-(3-chlorophenyl)-9-ethylpurin-6-amine

C23H27ClN6 — CID 142220803

IUPAC2-[[(2'R)-2'-aminospiro[bicyclo[1.1.0]butane-2,1'-cyclohexane]-1-yl]methyl]-N-(3-chlorophenyl)-9-ethylpurin-6-amine
SMILESCCn1cnc2c(Nc3cccc(Cl)c3)nc(CC34CC3C43CCCC[C@H]3N)nc21
InChIInChI=1S/C23H27ClN6/c1-2-30-13-26-19-20(27-15-7-5-6-14(24)10-15)28-18(29-21(19)30)12-22-11-16(22)23(22)9-4-3-8-17(23)25/h5-7,10,13,16-17H,2-4,8-9,11-12,25H2,1H3,(H,27,28,29)/t16?,17-,22?,23?/m1/s1
InChIKeyDLBHZEMAFJCWCJ-UZKLBBBNSA-N
MW422.96 g/mol
LogP4.69
Rot. Bonds5

About 2-[[(2'R)-2'-aminospiro[bicyclo[1.1.0]butane-2,1'-cyclohexane]-1-yl]methyl]-N-(3-chlorophenyl)-9-ethylpurin-6-amine

2-[[(2'R)-2'-aminospiro[bicyclo[1.1.0]butane-2,1'-cyclohexane]-1-yl]methyl]-N-(3-chlorophenyl)-9-ethylpurin-6-amine (PubChem CID 142220803) has the molecular formula C23H27ClN6 and a molecular weight of 422.96 g/mol. Its IUPAC name is 2-[[(2'R)-2'-aminospiro[bicyclo[1.1.0]butane-2,1'-cyclohexane]-1-yl]methyl]-N-(3-chlorophenyl)-9-ethylpurin-6-amine.

Molecular Properties

Compound Name2-[[(2'R)-2'-aminospiro[bicyclo[1.1.0]butane-2,1'-cyclohexane]-1-yl]methyl]-N-(3-chlorophenyl)-9-ethylpurin-6-amine
PubChem CID142220803
Molecular FormulaC23H27ClN6
Molecular Weight422.96 g/mol
Exact Mass422.20
IUPAC Name2-[[(2'R)-2'-aminospiro[bicyclo[1.1.0]butane-2,1'-cyclohexane]-1-yl]methyl]-N-(3-chlorophenyl)-9-ethylpurin-6-amine
SMILESCCn1cnc2c(Nc3cccc(Cl)c3)nc(CC34CC3C43CCCC[C@H]3N)nc21
InChIInChI=1S/C23H27ClN6/c1-2-30-13-26-19-20(27-15-7-5-6-14(24)10-15)28-18(29-21(19)30)12-22-11-16(22)23(22)9-4-3-8-17(23)25/h5-7,10,13,16-17H,2-4,8-9,11-12,25H2,1H3,(H,27,28,29)/t16?,17-,22?,23?/m1/s1
InChIKeyDLBHZEMAFJCWCJ-UZKLBBBNSA-N
XLogP4.69
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.96
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[(2'R)-2'-aminospiro[bicyclo[1.1.0]butane-2,1'-cyclohexane]-1-yl]methyl]-N-(3-chlorophenyl)-9-ethylpurin-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[(2'R)-2'-aminospiro[bicyclo[1.1.0]butane-2,1'-cyclohexane]-1-yl]methyl]-N-(3-chlorophenyl)-9-ethylpurin-6-amine?
The IUPAC name of 2-[[(2'R)-2'-aminospiro[bicyclo[1.1.0]butane-2,1'-cyclohexane]-1-yl]methyl]-N-(3-chlorophenyl)-9-ethylpurin-6-amine (CID 142220803) is 2-[[(2'R)-2'-aminospiro[bicyclo[1.1.0]butane-2,1'-cyclohexane]-1-yl]methyl]-N-(3-chlorophenyl)-9-ethylpurin-6-amine.
What is the SMILES notation for 2-[[(2'R)-2'-aminospiro[bicyclo[1.1.0]butane-2,1'-cyclohexane]-1-yl]methyl]-N-(3-chlorophenyl)-9-ethylpurin-6-amine?
The canonical SMILES for 2-[[(2'R)-2'-aminospiro[bicyclo[1.1.0]butane-2,1'-cyclohexane]-1-yl]methyl]-N-(3-chlorophenyl)-9-ethylpurin-6-amine is CCn1cnc2c(Nc3cccc(Cl)c3)nc(CC34CC3C43CCCC[C@H]3N)nc21.
What is the InChIKey of 2-[[(2'R)-2'-aminospiro[bicyclo[1.1.0]butane-2,1'-cyclohexane]-1-yl]methyl]-N-(3-chlorophenyl)-9-ethylpurin-6-amine?
The InChIKey is DLBHZEMAFJCWCJ-UZKLBBBNSA-N. The full InChI is InChI=1S/C23H27ClN6/c1-2-30-13-26-19-20(27-15-7-5-6-14(24)10-15)28-18(29-21(19)30)12-22-11-16(22)23(22)9-4-3-8-17(23)25/h5-7,10,13,16-17H,2-4,8-9,11-12,25H2,1H3,(H,27,28,29)/t16?,17-,22?,23?/m1/s1.
What are the key properties of 2-[[(2'R)-2'-aminospiro[bicyclo[1.1.0]butane-2,1'-cyclohexane]-1-yl]methyl]-N-(3-chlorophenyl)-9-ethylpurin-6-amine?
2-[[(2'R)-2'-aminospiro[bicyclo[1.1.0]butane-2,1'-cyclohexane]-1-yl]methyl]-N-(3-chlorophenyl)-9-ethylpurin-6-amine has a molecular weight of 422.96 g/mol, XLogP of 4.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2'R)-2'-aminospiro[bicyclo[1.1.0]butane-2,1'-cyclohexane]-1-yl]methyl]-N-(3-chlorophenyl)-9-ethylpurin-6-amine is sourced from PubChem (CID 142220803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).