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

C23H22ClN5O2 — CID 154717362

IUPACtert-butyl N-[2-(9-benzylpurin-6-yl)-5-chlorophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(Cl)ccc1-c1ncnc2c1ncn2Cc1ccccc1
InChIInChI=1S/C23H22ClN5O2/c1-23(2,3)31-22(30)28-18-11-16(24)9-10-17(18)19-20-21(26-13-25-19)29(14-27-20)12-15-7-5-4-6-8-15/h4-11,13-14H,12H2,1-3H3,(H,28,30)
InChIKeyICVKPGZAGLIWED-UHFFFAOYSA-N
MW435.92 g/mol
LogP5.54
Rot. Bonds4

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

tert-butyl N-[2-(9-benzylpurin-6-yl)-5-chlorophenyl]carbamate (PubChem CID 154717362) has the molecular formula C23H22ClN5O2 and a molecular weight of 435.92 g/mol. Its IUPAC name is tert-butyl N-[2-(9-benzylpurin-6-yl)-5-chlorophenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(9-benzylpurin-6-yl)-5-chlorophenyl]carbamate
PubChem CID154717362
Molecular FormulaC23H22ClN5O2
Molecular Weight435.92 g/mol
Exact Mass435.15
IUPAC Nametert-butyl N-[2-(9-benzylpurin-6-yl)-5-chlorophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(Cl)ccc1-c1ncnc2c1ncn2Cc1ccccc1
InChIInChI=1S/C23H22ClN5O2/c1-23(2,3)31-22(30)28-18-11-16(24)9-10-17(18)19-20-21(26-13-25-19)29(14-27-20)12-15-7-5-4-6-8-15/h4-11,13-14H,12H2,1-3H3,(H,28,30)
InChIKeyICVKPGZAGLIWED-UHFFFAOYSA-N
XLogP5.54
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.92
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[2-(9-benzylpurin-6-yl)phenyl]carbamate
CID 134847294
tert-butyl N-[2-(9-benzylpurin-6-yl)-5-(dimethylamino)phenyl]carbamate
CID 154716907
1-[4-(9-benzylpurin-6-yl)phenyl]ethanone
CID 15499185
2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]acetic acid
CID 10913369
(9-benzylpurin-6-yl)methyl 2,2-dimethylpropanoate
CID 101351358
2-(9-benzylpurin-6-yl)-3-phenylbenzamide
CID 122531264
tert-butyl N-(2,5-dichlorophenyl)carbamate
CID 4935502
tert-butyl N-[5-chloro-2-(hydroxymethyl)phenyl]carbamate
CID 117236586
methyl 3-(9-benzylpurin-6-yl)-2-methylpropanoate
CID 11197660
1-(2,4-dichlorophenyl)-2-(6-phenylpurin-9-yl)ethanone
CID 162663200
tert-butyl N-[9-[[5-chloro-4-oxo-3-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]purin-6-yl]carbamate
CID 140644530
9-[(3-chlorophenyl)methyl]-6-(furan-2-yl)purine
CID 5270740

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(9-benzylpurin-6-yl)-5-chlorophenyl]carbamate?
The IUPAC name of tert-butyl N-[2-(9-benzylpurin-6-yl)-5-chlorophenyl]carbamate (CID 154717362) is tert-butyl N-[2-(9-benzylpurin-6-yl)-5-chlorophenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(9-benzylpurin-6-yl)-5-chlorophenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(9-benzylpurin-6-yl)-5-chlorophenyl]carbamate is CC(C)(C)OC(=O)Nc1cc(Cl)ccc1-c1ncnc2c1ncn2Cc1ccccc1.
What is the InChIKey of tert-butyl N-[2-(9-benzylpurin-6-yl)-5-chlorophenyl]carbamate?
The InChIKey is ICVKPGZAGLIWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O2/c1-23(2,3)31-22(30)28-18-11-16(24)9-10-17(18)19-20-21(26-13-25-19)29(14-27-20)12-15-7-5-4-6-8-15/h4-11,13-14H,12H2,1-3H3,(H,28,30).
What are the key properties of tert-butyl N-[2-(9-benzylpurin-6-yl)-5-chlorophenyl]carbamate?
tert-butyl N-[2-(9-benzylpurin-6-yl)-5-chlorophenyl]carbamate has a molecular weight of 435.92 g/mol, XLogP of 5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(9-benzylpurin-6-yl)-5-chlorophenyl]carbamate is sourced from PubChem (CID 154717362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).