tert-butyl 2-chloropurine-9-carboxylate

C10H11ClN4O2 — CID 150359952

IUPACtert-butyl 2-chloropurine-9-carboxylate
SMILESCC(C)(C)OC(=O)n1cnc2cnc(Cl)nc21
InChIInChI=1S/C10H11ClN4O2/c1-10(2,3)17-9(16)15-5-13-6-4-12-8(11)14-7(6)15/h4-5H,1-3H3
InChIKeyGVMUJLGDEQZSNX-UHFFFAOYSA-N
MW254.68 g/mol
LogP2.26
Rot. Bonds

About tert-butyl 2-chloropurine-9-carboxylate

tert-butyl 2-chloropurine-9-carboxylate (PubChem CID 150359952) has the molecular formula C10H11ClN4O2 and a molecular weight of 254.68 g/mol. Its IUPAC name is tert-butyl 2-chloropurine-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-chloropurine-9-carboxylate
PubChem CID150359952
Molecular FormulaC10H11ClN4O2
Molecular Weight254.68 g/mol
Exact Mass254.06
IUPAC Nametert-butyl 2-chloropurine-9-carboxylate
SMILESCC(C)(C)OC(=O)n1cnc2cnc(Cl)nc21
InChIInChI=1S/C10H11ClN4O2/c1-10(2,3)17-9(16)15-5-13-6-4-12-8(11)14-7(6)15/h4-5H,1-3H3
InChIKeyGVMUJLGDEQZSNX-UHFFFAOYSA-N
XLogP2.26
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.68
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 6-chloroimidazo[4,5-c]pyridine-1-carboxylate
CID 170576793
tert-butyl 3-chloropyrrolo[2,3-b]pyrazine-5-carboxylate
CID 164886175
tert-butyl 6,7-dichlorobenzimidazole-1-carboxylate
CID 69432928
tert-butyl-[3-[(2-methylpropan-2-yl)oxycarbonyl]imidazo[4,5-b]pyridin-6-yl]tin
CID 141207711
(2-chloropurin-9-yl)-(1-methylpyrrolidin-2-yl)methanone
CID 143377546
tert-butyl 6-methylbenzimidazole-1-carboxylate
CID 59283343
tert-butyl 2,4-dichloro-5-methylpyrrolo[2,3-d]pyrimidine-7-carboxylate
CID 133054973
tert-butyl 2,4-dichloropyrrolo[2,3-d]pyrimidine-7-carboxylate
CID 91663887
tert-butyl 4-(2,5-dichloropyrimidin-4-yl)indole-1-carboxylate
CID 171839816
tert-butyl 6-chloro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purine-9-carboxylate
CID 138756526
tert-butyl 4-(2-chloro-5-fluoropyrimidin-4-yl)-3,5-dimethylpyrazole-1-carboxylate
CID 168824078
tert-butyl 3-(2,5-dichloropyrimidin-4-yl)pyrazole-1-carboxylate
CID 170699324

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-chloropurine-9-carboxylate?
The IUPAC name of tert-butyl 2-chloropurine-9-carboxylate (CID 150359952) is tert-butyl 2-chloropurine-9-carboxylate.
What is the SMILES notation for tert-butyl 2-chloropurine-9-carboxylate?
The canonical SMILES for tert-butyl 2-chloropurine-9-carboxylate is CC(C)(C)OC(=O)n1cnc2cnc(Cl)nc21.
What is the InChIKey of tert-butyl 2-chloropurine-9-carboxylate?
The InChIKey is GVMUJLGDEQZSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN4O2/c1-10(2,3)17-9(16)15-5-13-6-4-12-8(11)14-7(6)15/h4-5H,1-3H3.
What are the key properties of tert-butyl 2-chloropurine-9-carboxylate?
tert-butyl 2-chloropurine-9-carboxylate has a molecular weight of 254.68 g/mol, XLogP of 2.26, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-chloropurine-9-carboxylate is sourced from PubChem (CID 150359952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).