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

C23H23N5O2 — CID 134847294

IUPACtert-butyl N-[2-(9-benzylpurin-6-yl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccccc1-c1ncnc2c1ncn2Cc1ccccc1
InChIInChI=1S/C23H23N5O2/c1-23(2,3)30-22(29)27-18-12-8-7-11-17(18)19-20-21(25-14-24-19)28(15-26-20)13-16-9-5-4-6-10-16/h4-12,14-15H,13H2,1-3H3,(H,27,29)
InChIKeyMQFJJSYQILOGBC-UHFFFAOYSA-N
MW401.47 g/mol
LogP4.89
Rot. Bonds4

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

tert-butyl N-[2-(9-benzylpurin-6-yl)phenyl]carbamate (PubChem CID 134847294) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is tert-butyl N-[2-(9-benzylpurin-6-yl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(9-benzylpurin-6-yl)phenyl]carbamate
PubChem CID134847294
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC Nametert-butyl N-[2-(9-benzylpurin-6-yl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccccc1-c1ncnc2c1ncn2Cc1ccccc1
InChIInChI=1S/C23H23N5O2/c1-23(2,3)30-22(29)27-18-12-8-7-11-17(18)19-20-21(25-14-24-19)28(15-26-20)13-16-9-5-4-6-10-16/h4-12,14-15H,13H2,1-3H3,(H,27,29)
InChIKeyMQFJJSYQILOGBC-UHFFFAOYSA-N
XLogP4.89
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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)-5-(dimethylamino)phenyl]carbamate
CID 154716907
(9-benzylpurin-6-yl)methyl 2,2-dimethylpropanoate
CID 101351358
1-[4-(9-benzylpurin-6-yl)phenyl]ethanone
CID 15499185
2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]acetic acid
CID 10913369
2-(9-benzylpurin-6-yl)-3-phenylbenzamide
CID 122531264
tert-butyl N-[2-(1-methylimidazol-2-yl)phenyl]carbamate
CID 67263638
methyl 3-(9-benzylpurin-6-yl)-2-methylpropanoate
CID 11197660
(Z)-4-(9-benzylpurin-6-yl)-4-hydroxy-2-oxobut-3-enoic acid
CID 15956342
tert-butyl N-[2-(2-methylphenyl)phenyl]carbamate
CID 22288328
benzyl (2S)-5-(6-aminopurin-9-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 11236024
(3R)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]butanoic acid
CID 46898631

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(9-benzylpurin-6-yl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-(9-benzylpurin-6-yl)phenyl]carbamate (CID 134847294) is tert-butyl N-[2-(9-benzylpurin-6-yl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(9-benzylpurin-6-yl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(9-benzylpurin-6-yl)phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccccc1-c1ncnc2c1ncn2Cc1ccccc1.
What is the InChIKey of tert-butyl N-[2-(9-benzylpurin-6-yl)phenyl]carbamate?
The InChIKey is MQFJJSYQILOGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2/c1-23(2,3)30-22(29)27-18-12-8-7-11-17(18)19-20-21(25-14-24-19)28(15-26-20)13-16-9-5-4-6-10-16/h4-12,14-15H,13H2,1-3H3,(H,27,29).
What are the key properties of tert-butyl N-[2-(9-benzylpurin-6-yl)phenyl]carbamate?
tert-butyl N-[2-(9-benzylpurin-6-yl)phenyl]carbamate has a molecular weight of 401.47 g/mol, XLogP of 4.89, 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)phenyl]carbamate is sourced from PubChem (CID 134847294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).