tert-butyl 4-[(6-chloropurin-9-yl)methyl]piperidine-1-carboxylate

C16H22ClN5O2 — CID 22309587

IUPACtert-butyl 4-[(6-chloropurin-9-yl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cn2cnc3c(Cl)ncnc32)CC1
InChIInChI=1S/C16H22ClN5O2/c1-16(2,3)24-15(23)21-6-4-11(5-7-21)8-22-10-20-12-13(17)18-9-19-14(12)22/h9-11H,4-8H2,1-3H3
InChIKeySGWJVUPEVYDLHR-UHFFFAOYSA-N
MW351.84 g/mol
LogP3.13
Rot. Bonds2

About tert-butyl 4-[(6-chloropurin-9-yl)methyl]piperidine-1-carboxylate

tert-butyl 4-[(6-chloropurin-9-yl)methyl]piperidine-1-carboxylate (PubChem CID 22309587) has the molecular formula C16H22ClN5O2 and a molecular weight of 351.84 g/mol. Its IUPAC name is tert-butyl 4-[(6-chloropurin-9-yl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(6-chloropurin-9-yl)methyl]piperidine-1-carboxylate
PubChem CID22309587
Molecular FormulaC16H22ClN5O2
Molecular Weight351.84 g/mol
Exact Mass351.15
IUPAC Nametert-butyl 4-[(6-chloropurin-9-yl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cn2cnc3c(Cl)ncnc32)CC1
InChIInChI=1S/C16H22ClN5O2/c1-16(2,3)24-15(23)21-6-4-11(5-7-21)8-22-10-20-12-13(17)18-9-19-14(12)22/h9-11H,4-8H2,1-3H3
InChIKeySGWJVUPEVYDLHR-UHFFFAOYSA-N
XLogP3.13
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.84
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[(2,6-dichloropurin-9-yl)methyl]piperidine-1-carboxylate
CID 58285323
tert-butyl 4-[[4-methyl-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate
CID 86267273
methyl 7-chloro-3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]imidazo[4,5-b]pyridine-6-carboxylate
CID 122458951
tert-butyl 4-[2-[4-chloro-6-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]piperidine-1-carboxylate
CID 171417165
tert-butyl 4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate
CID 58270310
tert-butyl 4-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]piperidine-1-carboxylate
CID 165142189
tert-butyl 4-[[(6-chloro-5-methylpyrimidin-4-yl)-cyclopropylamino]methyl]piperidine-1-carboxylate
CID 87308644
tert-butyl 4-[(4,6-dichloropyrimidin-5-yl)-hydroxymethyl]piperidine-1-carboxylate
CID 170931453
tert-butyl 4-[(3-chloro-5-nitropyrazol-1-yl)methyl]piperidine-1-carboxylate
CID 145427960
ethyl 4-chloro-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 87095976
tert-butyl 4-[(6-bromo-4-oxoquinazolin-3-yl)methyl]piperidine-1-carboxylate
CID 164529534
tert-butyl 4-[(6-chloropyrimidin-4-yl)sulfinylmethyl]piperidine-1-carboxylate
CID 71630449

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(6-chloropurin-9-yl)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(6-chloropurin-9-yl)methyl]piperidine-1-carboxylate (CID 22309587) is tert-butyl 4-[(6-chloropurin-9-yl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(6-chloropurin-9-yl)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(6-chloropurin-9-yl)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Cn2cnc3c(Cl)ncnc32)CC1.
What is the InChIKey of tert-butyl 4-[(6-chloropurin-9-yl)methyl]piperidine-1-carboxylate?
The InChIKey is SGWJVUPEVYDLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN5O2/c1-16(2,3)24-15(23)21-6-4-11(5-7-21)8-22-10-20-12-13(17)18-9-19-14(12)22/h9-11H,4-8H2,1-3H3.
What are the key properties of tert-butyl 4-[(6-chloropurin-9-yl)methyl]piperidine-1-carboxylate?
tert-butyl 4-[(6-chloropurin-9-yl)methyl]piperidine-1-carboxylate has a molecular weight of 351.84 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(6-chloropurin-9-yl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 22309587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).