tert-butyl 4-(2,6-dichloro-7-ethylpurin-8-yl)piperazine-1-carboxylate

C16H22Cl2N6O2 — CID 89039610

IUPACtert-butyl 4-(2,6-dichloro-7-ethylpurin-8-yl)piperazine-1-carboxylate
SMILESCCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2nc(Cl)nc(Cl)c21
InChIInChI=1S/C16H22Cl2N6O2/c1-5-24-10-11(17)19-13(18)20-12(10)21-14(24)22-6-8-23(9-7-22)15(25)26-16(2,3)4/h5-9H2,1-4H3
InChIKeyNJSONDPKCXEUGZ-UHFFFAOYSA-N
MW401.30 g/mol
LogP3.21
Rot. Bonds2

About tert-butyl 4-(2,6-dichloro-7-ethylpurin-8-yl)piperazine-1-carboxylate

tert-butyl 4-(2,6-dichloro-7-ethylpurin-8-yl)piperazine-1-carboxylate (PubChem CID 89039610) has the molecular formula C16H22Cl2N6O2 and a molecular weight of 401.30 g/mol. Its IUPAC name is tert-butyl 4-(2,6-dichloro-7-ethylpurin-8-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2,6-dichloro-7-ethylpurin-8-yl)piperazine-1-carboxylate
PubChem CID89039610
Molecular FormulaC16H22Cl2N6O2
Molecular Weight401.30 g/mol
Exact Mass400.12
IUPAC Nametert-butyl 4-(2,6-dichloro-7-ethylpurin-8-yl)piperazine-1-carboxylate
SMILESCCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2nc(Cl)nc(Cl)c21
InChIInChI=1S/C16H22Cl2N6O2/c1-5-24-10-11(17)19-13(18)20-12(10)21-14(24)22-6-8-23(9-7-22)15(25)26-16(2,3)4/h5-9H2,1-4H3
InChIKeyNJSONDPKCXEUGZ-UHFFFAOYSA-N
XLogP3.21
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.30
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-(2,6-dichloro-7-ethylpurin-8-yl)piperazine-1-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl 4-(4-chloro-6-methyl-1,3,5-triazin-2-yl)piperazine-1-carboxylate
CID 88917317
tert-butyl 4-(2,5-diamino-6-chloropyrimidin-4-yl)piperazine-1-carboxylate
CID 50941487
tert-butyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;propane
CID 166476563
tert-butyl 4-[5,6-dichloro-2-(ethylamino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 57443705
tert-butyl 4-(2-chloro-6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-diazepane-1-carboxylate
CID 166460288
tert-butyl 4-(6-chloropyrazin-2-yl)piperazine-1-carboxylate;2,6-dichloropyrazine
CID 87578550
tert-butyl 4-(2-chloro-5-fluoropyrimidin-4-yl)piperazine-1-carboxylate
CID 56763780
ethyl 4-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate
CID 90440188
tert-butyl 4-ethylpiperazine-1-carboxylate
CID 21224793
tert-butyl 4-[5-bromo-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]piperazine-1-carboxylate
CID 176911029
tert-butyl 4-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-chloropyrimidin-4-yl]piperazine-1-carboxylate
CID 177318011
5-bromo-2-chloropyrimidine;tert-butyl 4-(5-bromopyrimidin-2-yl)piperazine-1-carboxylate
CID 157454691

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2,6-dichloro-7-ethylpurin-8-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2,6-dichloro-7-ethylpurin-8-yl)piperazine-1-carboxylate (CID 89039610) is tert-butyl 4-(2,6-dichloro-7-ethylpurin-8-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2,6-dichloro-7-ethylpurin-8-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2,6-dichloro-7-ethylpurin-8-yl)piperazine-1-carboxylate is CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2nc(Cl)nc(Cl)c21.
What is the InChIKey of tert-butyl 4-(2,6-dichloro-7-ethylpurin-8-yl)piperazine-1-carboxylate?
The InChIKey is NJSONDPKCXEUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22Cl2N6O2/c1-5-24-10-11(17)19-13(18)20-12(10)21-14(24)22-6-8-23(9-7-22)15(25)26-16(2,3)4/h5-9H2,1-4H3.
What are the key properties of tert-butyl 4-(2,6-dichloro-7-ethylpurin-8-yl)piperazine-1-carboxylate?
tert-butyl 4-(2,6-dichloro-7-ethylpurin-8-yl)piperazine-1-carboxylate has a molecular weight of 401.30 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2,6-dichloro-7-ethylpurin-8-yl)piperazine-1-carboxylate is sourced from PubChem (CID 89039610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).