tert-butyl N-[2-(9-benzylpurin-6-yl)-5-(dimethylamino)phenyl]carbamate

C25H28N6O2 — CID 154716907

IUPACtert-butyl N-[2-(9-benzylpurin-6-yl)-5-(dimethylamino)phenyl]carbamate
SMILESCN(C)c1ccc(-c2ncnc3c2ncn3Cc2ccccc2)c(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C25H28N6O2/c1-25(2,3)33-24(32)29-20-13-18(30(4)5)11-12-19(20)21-22-23(27-15-26-21)31(16-28-22)14-17-9-7-6-8-10-17/h6-13,15-16H,14H2,1-5H3,(H,29,32)
InChIKeyWULYSJCEPAYCAU-UHFFFAOYSA-N
MW444.54 g/mol
LogP4.95
Rot. Bonds5

About tert-butyl N-[2-(9-benzylpurin-6-yl)-5-(dimethylamino)phenyl]carbamate

tert-butyl N-[2-(9-benzylpurin-6-yl)-5-(dimethylamino)phenyl]carbamate (PubChem CID 154716907) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is tert-butyl N-[2-(9-benzylpurin-6-yl)-5-(dimethylamino)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(9-benzylpurin-6-yl)-5-(dimethylamino)phenyl]carbamate
PubChem CID154716907
Molecular FormulaC25H28N6O2
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC Nametert-butyl N-[2-(9-benzylpurin-6-yl)-5-(dimethylamino)phenyl]carbamate
SMILESCN(C)c1ccc(-c2ncnc3c2ncn3Cc2ccccc2)c(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C25H28N6O2/c1-25(2,3)33-24(32)29-20-13-18(30(4)5)11-12-19(20)21-22-23(27-15-26-21)31(16-28-22)14-17-9-7-6-8-10-17/h6-13,15-16H,14H2,1-5H3,(H,29,32)
InChIKeyWULYSJCEPAYCAU-UHFFFAOYSA-N
XLogP4.95
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[2-(9-benzylpurin-6-yl)-5-chlorophenyl]carbamate
CID 154717362
tert-butyl N-[2-(9-benzylpurin-6-yl)phenyl]carbamate
CID 134847294
1-[4-(9-benzylpurin-6-yl)phenyl]ethanone
CID 15499185
4-[[6-(furan-2-yl)purin-9-yl]methyl]-N,N-dimethylaniline
CID 5270851
2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]acetic acid
CID 10913369
(9-benzylpurin-6-yl)methyl 2,2-dimethylpropanoate
CID 101351358
methyl 3-(9-benzylpurin-6-yl)-2-methylpropanoate
CID 11197660
2-(9-benzylpurin-6-yl)-3-phenylbenzamide
CID 122531264
(Z)-4-(9-benzylpurin-6-yl)-4-hydroxy-2-oxobut-3-enoic acid
CID 15956342
tert-butyl N-[2-[3-[[5-(dimethylamino)-2-pyridinyl]amino]-3-oxopropyl]phenyl]carbamate
CID 100737817
benzyl (2S)-5-(6-aminopurin-9-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 11236024
1-(9-benzylpurin-6-yl)naphthalen-2-ol
CID 135912215

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(9-benzylpurin-6-yl)-5-(dimethylamino)phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-(9-benzylpurin-6-yl)-5-(dimethylamino)phenyl]carbamate (CID 154716907) is tert-butyl N-[2-(9-benzylpurin-6-yl)-5-(dimethylamino)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(9-benzylpurin-6-yl)-5-(dimethylamino)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(9-benzylpurin-6-yl)-5-(dimethylamino)phenyl]carbamate is CN(C)c1ccc(-c2ncnc3c2ncn3Cc2ccccc2)c(NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[2-(9-benzylpurin-6-yl)-5-(dimethylamino)phenyl]carbamate?
The InChIKey is WULYSJCEPAYCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-25(2,3)33-24(32)29-20-13-18(30(4)5)11-12-19(20)21-22-23(27-15-26-21)31(16-28-22)14-17-9-7-6-8-10-17/h6-13,15-16H,14H2,1-5H3,(H,29,32).
What are the key properties of tert-butyl N-[2-(9-benzylpurin-6-yl)-5-(dimethylamino)phenyl]carbamate?
tert-butyl N-[2-(9-benzylpurin-6-yl)-5-(dimethylamino)phenyl]carbamate has a molecular weight of 444.54 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(9-benzylpurin-6-yl)-5-(dimethylamino)phenyl]carbamate is sourced from PubChem (CID 154716907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).