tert-butyl N-[1-(9-cyclohexylpurin-6-yl)piperidin-4-yl]carbamate

C21H32N6O2 — CID 143569210

IUPACtert-butyl N-[1-(9-cyclohexylpurin-6-yl)piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2ncnc3c2ncn3C2CCCCC2)CC1
InChIInChI=1S/C21H32N6O2/c1-21(2,3)29-20(28)25-15-9-11-26(12-10-15)18-17-19(23-13-22-18)27(14-24-17)16-7-5-4-6-8-16/h13-16H,4-12H2,1-3H3,(H,25,28)
InChIKeyQMBUZXOLZSGZGA-UHFFFAOYSA-N
MW400.53 g/mol
LogP3.83
Rot. Bonds3

About tert-butyl N-[1-(9-cyclohexylpurin-6-yl)piperidin-4-yl]carbamate

tert-butyl N-[1-(9-cyclohexylpurin-6-yl)piperidin-4-yl]carbamate (PubChem CID 143569210) has the molecular formula C21H32N6O2 and a molecular weight of 400.53 g/mol. Its IUPAC name is tert-butyl N-[1-(9-cyclohexylpurin-6-yl)piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(9-cyclohexylpurin-6-yl)piperidin-4-yl]carbamate
PubChem CID143569210
Molecular FormulaC21H32N6O2
Molecular Weight400.53 g/mol
Exact Mass400.26
IUPAC Nametert-butyl N-[1-(9-cyclohexylpurin-6-yl)piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2ncnc3c2ncn3C2CCCCC2)CC1
InChIInChI=1S/C21H32N6O2/c1-21(2,3)29-20(28)25-15-9-11-26(12-10-15)18-17-19(23-13-22-18)27(14-24-17)16-7-5-4-6-8-16/h13-16H,4-12H2,1-3H3,(H,25,28)
InChIKeyQMBUZXOLZSGZGA-UHFFFAOYSA-N
XLogP3.83
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-(1-cyclohexylpiperidin-4-yl)carbamate
CID 53255880
tert-butyl N-[1-(7-methylquinazolin-4-yl)piperidin-4-yl]carbamate
CID 143371287
4-[[9-cyclopentyl-2-[methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]purin-6-yl]amino]benzoic acid
CID 69371570
tert-butyl N-[1-[7-(benzenesulfonyl)-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]carbamate
CID 86718044
tert-butyl N-[4-[[6-[(1-benzylpiperidin-4-yl)amino]-9-cyclopentylpurin-2-yl]amino]cyclohexyl]carbamate
CID 69019914
tert-butyl N-[1-(6-tert-butylpyrimidin-4-yl)piperidin-4-yl]carbamate
CID 126850002
tert-butyl N-[1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine
CID 159257289
tert-butyl N-[1-(2-pyrrolidin-1-ylphenyl)piperidin-4-yl]carbamate
CID 168513935
tert-butyl N-[1-(6-amino-5-formylpyrimidin-4-yl)pyrrolidin-3-yl]carbamate
CID 58770008
tert-butyl N-[(3S)-1-(7H-purin-6-yl)pyrrolidin-3-yl]carbamate
CID 133380916
tert-butyl N-[1-[6-(4-methoxyphenyl)-9-(oxan-2-yl)purin-2-yl]piperidin-4-yl]carbamate
CID 71135850
tert-butyl N-[1-[4-(cyclononylsulfamoyl)phenyl]piperidin-4-yl]carbamate
CID 163841745

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(9-cyclohexylpurin-6-yl)piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(9-cyclohexylpurin-6-yl)piperidin-4-yl]carbamate (CID 143569210) is tert-butyl N-[1-(9-cyclohexylpurin-6-yl)piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(9-cyclohexylpurin-6-yl)piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(9-cyclohexylpurin-6-yl)piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2ncnc3c2ncn3C2CCCCC2)CC1.
What is the InChIKey of tert-butyl N-[1-(9-cyclohexylpurin-6-yl)piperidin-4-yl]carbamate?
The InChIKey is QMBUZXOLZSGZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O2/c1-21(2,3)29-20(28)25-15-9-11-26(12-10-15)18-17-19(23-13-22-18)27(14-24-17)16-7-5-4-6-8-16/h13-16H,4-12H2,1-3H3,(H,25,28).
What are the key properties of tert-butyl N-[1-(9-cyclohexylpurin-6-yl)piperidin-4-yl]carbamate?
tert-butyl N-[1-(9-cyclohexylpurin-6-yl)piperidin-4-yl]carbamate has a molecular weight of 400.53 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(9-cyclohexylpurin-6-yl)piperidin-4-yl]carbamate is sourced from PubChem (CID 143569210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).