tert-butyl N-[4-[(2-amino-6-phenylmethoxyphenyl)carbamoyl]-1-(7H-purin-6-yl)piperidin-4-yl]carbamate

C29H34N8O4 — CID 59279196

IUPACtert-butyl N-[4-[(2-amino-6-phenylmethoxyphenyl)carbamoyl]-1-(7H-purin-6-yl)piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1(C(=O)Nc2c(N)cccc2OCc2ccccc2)CCN(c2ncnc3nc[nH]c23)CC1
InChIInChI=1S/C29H34N8O4/c1-28(2,3)41-27(39)36-29(12-14-37(15-13-29)25-23-24(32-17-31-23)33-18-34-25)26(38)35-22-20(30)10-7-11-21(22)40-16-19-8-5-4-6-9-19/h4-11,17-18H,12-16,30H2,1-3H3,(H,35,38)(H,36,39)(H,31,32,33,34)
InChIKeyCPUKKQIMWOZDFW-UHFFFAOYSA-N
MW558.64 g/mol
LogP4.02
Rot. Bonds7

About tert-butyl N-[4-[(2-amino-6-phenylmethoxyphenyl)carbamoyl]-1-(7H-purin-6-yl)piperidin-4-yl]carbamate

tert-butyl N-[4-[(2-amino-6-phenylmethoxyphenyl)carbamoyl]-1-(7H-purin-6-yl)piperidin-4-yl]carbamate (PubChem CID 59279196) has the molecular formula C29H34N8O4 and a molecular weight of 558.64 g/mol. Its IUPAC name is tert-butyl N-[4-[(2-amino-6-phenylmethoxyphenyl)carbamoyl]-1-(7H-purin-6-yl)piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(2-amino-6-phenylmethoxyphenyl)carbamoyl]-1-(7H-purin-6-yl)piperidin-4-yl]carbamate
PubChem CID59279196
Molecular FormulaC29H34N8O4
Molecular Weight558.64 g/mol
Exact Mass558.27
IUPAC Nametert-butyl N-[4-[(2-amino-6-phenylmethoxyphenyl)carbamoyl]-1-(7H-purin-6-yl)piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1(C(=O)Nc2c(N)cccc2OCc2ccccc2)CCN(c2ncnc3nc[nH]c23)CC1
InChIInChI=1S/C29H34N8O4/c1-28(2,3)41-27(39)36-29(12-14-37(15-13-29)25-23-24(32-17-31-23)33-18-34-25)26(38)35-22-20(30)10-7-11-21(22)40-16-19-8-5-4-6-9-19/h4-11,17-18H,12-16,30H2,1-3H3,(H,35,38)(H,36,39)(H,31,32,33,34)
InChIKeyCPUKKQIMWOZDFW-UHFFFAOYSA-N
XLogP4.02
TPSA160.38 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.64
LogP ≤ 54.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-[hydroxy(3-phenylpropyl)carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate
CID 90998031
tert-butyl N-[(3S)-1-(7H-purin-6-yl)pyrrolidin-3-yl]carbamate
CID 133380916
2-benzyl-8-(7H-purin-6-yl)-2,8-diazaspiro[4.5]decan-3-one
CID 70730559
benzyl 4-(benzylsulfonylcarbamoyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 69225122
tert-butyl 4-(3-chlorophenyl)-4-cyanopiperidine-1-carboxylate;4-(3-chlorophenyl)-1-(7H-purin-6-yl)piperidine-4-carbonitrile;[4-(3-chlorophenyl)-1-(7H-purin-6-yl)piperidin-4-yl]methanamine
CID 158761287
tert-butyl N-[[1-(5-bromo-3-phenylmethoxypyrazin-2-yl)-4-methylpiperidin-4-yl]methyl]carbamate
CID 139516378
tert-butyl N-[4-[1-(4-chlorophenyl)butylcarbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate
CID 143788153
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[2.2.2]octanyl]carbamate
CID 135397622
tert-butyl N-[1-(2-aminobenzoyl)-4,4-dimethylcyclohexyl]carbamate
CID 10641332
4-benzyl-3-[1-(7H-purin-6-yl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 56709371
6-(4-benzyl-1,4-diazepan-1-yl)-7H-purine
CID 44776748
[(2R)-8-[(3-amino-2-pyridinyl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalen-2-yl] benzyl carbonate
CID 67745280

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(2-amino-6-phenylmethoxyphenyl)carbamoyl]-1-(7H-purin-6-yl)piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[(2-amino-6-phenylmethoxyphenyl)carbamoyl]-1-(7H-purin-6-yl)piperidin-4-yl]carbamate (CID 59279196) is tert-butyl N-[4-[(2-amino-6-phenylmethoxyphenyl)carbamoyl]-1-(7H-purin-6-yl)piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(2-amino-6-phenylmethoxyphenyl)carbamoyl]-1-(7H-purin-6-yl)piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(2-amino-6-phenylmethoxyphenyl)carbamoyl]-1-(7H-purin-6-yl)piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1(C(=O)Nc2c(N)cccc2OCc2ccccc2)CCN(c2ncnc3nc[nH]c23)CC1.
What is the InChIKey of tert-butyl N-[4-[(2-amino-6-phenylmethoxyphenyl)carbamoyl]-1-(7H-purin-6-yl)piperidin-4-yl]carbamate?
The InChIKey is CPUKKQIMWOZDFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N8O4/c1-28(2,3)41-27(39)36-29(12-14-37(15-13-29)25-23-24(32-17-31-23)33-18-34-25)26(38)35-22-20(30)10-7-11-21(22)40-16-19-8-5-4-6-9-19/h4-11,17-18H,12-16,30H2,1-3H3,(H,35,38)(H,36,39)(H,31,32,33,34).
What are the key properties of tert-butyl N-[4-[(2-amino-6-phenylmethoxyphenyl)carbamoyl]-1-(7H-purin-6-yl)piperidin-4-yl]carbamate?
tert-butyl N-[4-[(2-amino-6-phenylmethoxyphenyl)carbamoyl]-1-(7H-purin-6-yl)piperidin-4-yl]carbamate has a molecular weight of 558.64 g/mol, XLogP of 4.02, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(2-amino-6-phenylmethoxyphenyl)carbamoyl]-1-(7H-purin-6-yl)piperidin-4-yl]carbamate is sourced from PubChem (CID 59279196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).