tert-butyl N-[1-[6-(4-methoxyphenyl)-9-(oxan-2-yl)purin-2-yl]piperidin-4-yl]carbamate

C27H36N6O4 — CID 71135850

IUPACtert-butyl N-[1-[6-(4-methoxyphenyl)-9-(oxan-2-yl)purin-2-yl]piperidin-4-yl]carbamate
SMILESCOc1ccc(-c2nc(N3CCC(NC(=O)OC(C)(C)C)CC3)nc3c2ncn3C2CCCCO2)cc1
InChIInChI=1S/C27H36N6O4/c1-27(2,3)37-26(34)29-19-12-14-32(15-13-19)25-30-22(18-8-10-20(35-4)11-9-18)23-24(31-25)33(17-28-23)21-7-5-6-16-36-21/h8-11,17,19,21H,5-7,12-16H2,1-4H3,(H,29,34)
InChIKeyBLZGVRAIPBFLCE-UHFFFAOYSA-N
MW508.62 g/mol
LogP4.69
Rot. Bonds5

About tert-butyl N-[1-[6-(4-methoxyphenyl)-9-(oxan-2-yl)purin-2-yl]piperidin-4-yl]carbamate

tert-butyl N-[1-[6-(4-methoxyphenyl)-9-(oxan-2-yl)purin-2-yl]piperidin-4-yl]carbamate (PubChem CID 71135850) has the molecular formula C27H36N6O4 and a molecular weight of 508.62 g/mol. Its IUPAC name is tert-butyl N-[1-[6-(4-methoxyphenyl)-9-(oxan-2-yl)purin-2-yl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[6-(4-methoxyphenyl)-9-(oxan-2-yl)purin-2-yl]piperidin-4-yl]carbamate
PubChem CID71135850
Molecular FormulaC27H36N6O4
Molecular Weight508.62 g/mol
Exact Mass508.28
IUPAC Nametert-butyl N-[1-[6-(4-methoxyphenyl)-9-(oxan-2-yl)purin-2-yl]piperidin-4-yl]carbamate
SMILESCOc1ccc(-c2nc(N3CCC(NC(=O)OC(C)(C)C)CC3)nc3c2ncn3C2CCCCO2)cc1
InChIInChI=1S/C27H36N6O4/c1-27(2,3)37-26(34)29-19-12-14-32(15-13-19)25-30-22(18-8-10-20(35-4)11-9-18)23-24(31-25)33(17-28-23)21-7-5-6-16-36-21/h8-11,17,19,21H,5-7,12-16H2,1-4H3,(H,29,34)
InChIKeyBLZGVRAIPBFLCE-UHFFFAOYSA-N
XLogP4.69
TPSA103.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.62
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

tert-butyl N-[1-[6-(4-methoxyphenyl)-9-[(2R)-oxan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamate
CID 71117560
4-(hydroxymethyl)-1-[6-(4-methoxyphenyl)-9-(oxan-2-yl)purin-2-yl]-N-methylpiperidine-4-carboxamide
CID 71140553
[1-[6-(4-methoxyphenyl)-9-(oxan-2-yl)purin-2-yl]piperidin-2-yl]methanol
CID 71119321
2-(4-methoxyphenyl)-9-(oxan-2-yl)-6-phenylpurine
CID 11610730
[4-[2-chloro-9-(oxan-2-yl)purin-6-yl]phenyl] N-ethylcarbamate
CID 87466958
tert-butyl 4-[[[6-(3-bromo-4-methoxyphenyl)-9-(oxan-2-yl)purin-2-yl]amino]methyl]piperidine-1-carboxylate
CID 71118101
tert-butyl 5-[9-(oxan-2-yl)-6-(2-oxochromen-6-yl)purin-2-yl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate
CID 89288007
tert-butyl 5-[6-[3-[ethyl(hydroxy)carbamoyl]-4-methoxyphenyl]-9-(oxan-2-yl)purin-2-yl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate
CID 89287964
1-[6-(1-ethylbenzimidazol-5-yl)-9-(oxan-2-yl)purin-2-yl]-4-(hydroxymethyl)piperidin-3-ol
CID 78030781
tert-butyl N-[1-(9-cyclohexylpurin-6-yl)piperidin-4-yl]carbamate
CID 143569210
(3R,4R)-1-[6-[1-[(1S)-1-cyclobutylethyl]indazol-5-yl]-9-(oxan-2-yl)purin-2-yl]-4-(hydroxymethyl)piperidin-3-ol
CID 71135676
tert-butyl N-[1-(4-chloro-6-methoxypyrimidin-2-yl)piperidin-4-yl]carbamate
CID 86709788

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[6-(4-methoxyphenyl)-9-(oxan-2-yl)purin-2-yl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[6-(4-methoxyphenyl)-9-(oxan-2-yl)purin-2-yl]piperidin-4-yl]carbamate (CID 71135850) is tert-butyl N-[1-[6-(4-methoxyphenyl)-9-(oxan-2-yl)purin-2-yl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[6-(4-methoxyphenyl)-9-(oxan-2-yl)purin-2-yl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[6-(4-methoxyphenyl)-9-(oxan-2-yl)purin-2-yl]piperidin-4-yl]carbamate is COc1ccc(-c2nc(N3CCC(NC(=O)OC(C)(C)C)CC3)nc3c2ncn3C2CCCCO2)cc1.
What is the InChIKey of tert-butyl N-[1-[6-(4-methoxyphenyl)-9-(oxan-2-yl)purin-2-yl]piperidin-4-yl]carbamate?
The InChIKey is BLZGVRAIPBFLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O4/c1-27(2,3)37-26(34)29-19-12-14-32(15-13-19)25-30-22(18-8-10-20(35-4)11-9-18)23-24(31-25)33(17-28-23)21-7-5-6-16-36-21/h8-11,17,19,21H,5-7,12-16H2,1-4H3,(H,29,34).
What are the key properties of tert-butyl N-[1-[6-(4-methoxyphenyl)-9-(oxan-2-yl)purin-2-yl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[6-(4-methoxyphenyl)-9-(oxan-2-yl)purin-2-yl]piperidin-4-yl]carbamate has a molecular weight of 508.62 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[6-(4-methoxyphenyl)-9-(oxan-2-yl)purin-2-yl]piperidin-4-yl]carbamate is sourced from PubChem (CID 71135850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).