N-benzyl-7H-purin-6-amine;N,N-dimethyl-7H-purin-6-amine;6-[(3-methylphenyl)methoxy]-7H-purine;6-phenylmethoxy-7H-purine;N-(7H-purin-6-yl)benzamide

C56H51N23O3 — CID 161041846

IUPACN-benzyl-7H-purin-6-amine;N,N-dimethyl-7H-purin-6-amine;6-[(3-methylphenyl)methoxy]-7H-purine;6-phenylmethoxy-7H-purine;N-(7H-purin-6-yl)benzamide
SMILESCN(C)c1ncnc2nc[nH]c12.Cc1cccc(COc2ncnc3nc[nH]c23)c1.O=C(Nc1ncnc2nc[nH]c12)c1ccccc1.c1ccc(CNc2ncnc3nc[nH]c23)cc1.c1ccc(COc2ncnc3nc[nH]c23)cc1
InChIInChI=1S/C13H12N4O.C12H9N5O.C12H11N5.C12H10N4O.C7H9N5/c1-9-3-2-4-10(5-9)6-18-13-11-12(15-7-14-11)16-8-17-13;18-12(8-4-2-1-3-5-8)17-11-9-10(14-6-13-9)15-7-16-11;1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11;1-2-4-9(5-3-1)6-17-12-10-11(14-7-13-10)15-8-16-12;1-12(2)7-5-6(9-3-8-5)10-4-11-7/h2-5,7-8H,6H2,1H3,(H,14,15,16,17);1-7H,(H2,13,14,15,16,17,18);1-5,7-8H,6H2,(H2,13,14,15,16,17);1-5,7-8H,6H2,(H,13,14,15,16);3-4H,1-2H3,(H,8,9,10,11)
InChIKeyUAZFLYXGFWENSE-UHFFFAOYSA-N
MW1094.18 g/mol
LogP8.16
Rot. Bonds12

About N-benzyl-7H-purin-6-amine;N,N-dimethyl-7H-purin-6-amine;6-[(3-methylphenyl)methoxy]-7H-purine;6-phenylmethoxy-7H-purine;N-(7H-purin-6-yl)benzamide

N-benzyl-7H-purin-6-amine;N,N-dimethyl-7H-purin-6-amine;6-[(3-methylphenyl)methoxy]-7H-purine;6-phenylmethoxy-7H-purine;N-(7H-purin-6-yl)benzamide (PubChem CID 161041846) has the molecular formula C56H51N23O3 and a molecular weight of 1094.18 g/mol. Its IUPAC name is N-benzyl-7H-purin-6-amine;N,N-dimethyl-7H-purin-6-amine;6-[(3-methylphenyl)methoxy]-7H-purine;6-phenylmethoxy-7H-purine;N-(7H-purin-6-yl)benzamide.

Molecular Properties

Compound NameN-benzyl-7H-purin-6-amine;N,N-dimethyl-7H-purin-6-amine;6-[(3-methylphenyl)methoxy]-7H-purine;6-phenylmethoxy-7H-purine;N-(7H-purin-6-yl)benzamide
PubChem CID161041846
Molecular FormulaC56H51N23O3
Molecular Weight1094.18 g/mol
Exact Mass1093.45
IUPAC NameN-benzyl-7H-purin-6-amine;N,N-dimethyl-7H-purin-6-amine;6-[(3-methylphenyl)methoxy]-7H-purine;6-phenylmethoxy-7H-purine;N-(7H-purin-6-yl)benzamide
SMILESCN(C)c1ncnc2nc[nH]c12.Cc1cccc(COc2ncnc3nc[nH]c23)c1.O=C(Nc1ncnc2nc[nH]c12)c1ccccc1.c1ccc(CNc2ncnc3nc[nH]c23)cc1.c1ccc(COc2ncnc3nc[nH]c23)cc1
InChIInChI=1S/C13H12N4O.C12H9N5O.C12H11N5.C12H10N4O.C7H9N5/c1-9-3-2-4-10(5-9)6-18-13-11-12(15-7-14-11)16-8-17-13;18-12(8-4-2-1-3-5-8)17-11-9-10(14-6-13-9)15-7-16-11;1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11;1-2-4-9(5-3-1)6-17-12-10-11(14-7-13-10)15-8-16-12;1-12(2)7-5-6(9-3-8-5)10-4-11-7/h2-5,7-8H,6H2,1H3,(H,14,15,16,17);1-7H,(H2,13,14,15,16,17,18);1-5,7-8H,6H2,(H2,13,14,15,16,17);1-5,7-8H,6H2,(H,13,14,15,16);3-4H,1-2H3,(H,8,9,10,11)
InChIKeyUAZFLYXGFWENSE-UHFFFAOYSA-N
XLogP8.16
TPSA335.13 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001094.18
LogP ≤ 58.16
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1020

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-7H-purin-6-amine;N,N-dimethyl-7H-purin-6-amine;6-[(3-methylphenyl)methoxy]-7H-purine;6-phenylmethoxy-7H-purine;N-(7H-purin-6-yl)benzamide?
The IUPAC name of N-benzyl-7H-purin-6-amine;N,N-dimethyl-7H-purin-6-amine;6-[(3-methylphenyl)methoxy]-7H-purine;6-phenylmethoxy-7H-purine;N-(7H-purin-6-yl)benzamide (CID 161041846) is N-benzyl-7H-purin-6-amine;N,N-dimethyl-7H-purin-6-amine;6-[(3-methylphenyl)methoxy]-7H-purine;6-phenylmethoxy-7H-purine;N-(7H-purin-6-yl)benzamide.
What is the SMILES notation for N-benzyl-7H-purin-6-amine;N,N-dimethyl-7H-purin-6-amine;6-[(3-methylphenyl)methoxy]-7H-purine;6-phenylmethoxy-7H-purine;N-(7H-purin-6-yl)benzamide?
The canonical SMILES for N-benzyl-7H-purin-6-amine;N,N-dimethyl-7H-purin-6-amine;6-[(3-methylphenyl)methoxy]-7H-purine;6-phenylmethoxy-7H-purine;N-(7H-purin-6-yl)benzamide is CN(C)c1ncnc2nc[nH]c12.Cc1cccc(COc2ncnc3nc[nH]c23)c1.O=C(Nc1ncnc2nc[nH]c12)c1ccccc1.c1ccc(CNc2ncnc3nc[nH]c23)cc1.c1ccc(COc2ncnc3nc[nH]c23)cc1.
What is the InChIKey of N-benzyl-7H-purin-6-amine;N,N-dimethyl-7H-purin-6-amine;6-[(3-methylphenyl)methoxy]-7H-purine;6-phenylmethoxy-7H-purine;N-(7H-purin-6-yl)benzamide?
The InChIKey is UAZFLYXGFWENSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O.C12H9N5O.C12H11N5.C12H10N4O.C7H9N5/c1-9-3-2-4-10(5-9)6-18-13-11-12(15-7-14-11)16-8-17-13;18-12(8-4-2-1-3-5-8)17-11-9-10(14-6-13-9)15-7-16-11;1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11;1-2-4-9(5-3-1)6-17-12-10-11(14-7-13-10)15-8-16-12;1-12(2)7-5-6(9-3-8-5)10-4-11-7/h2-5,7-8H,6H2,1H3,(H,14,15,16,17);1-7H,(H2,13,14,15,16,17,18);1-5,7-8H,6H2,(H2,13,14,15,16,17);1-5,7-8H,6H2,(H,13,14,15,16);3-4H,1-2H3,(H,8,9,10,11).
What are the key properties of N-benzyl-7H-purin-6-amine;N,N-dimethyl-7H-purin-6-amine;6-[(3-methylphenyl)methoxy]-7H-purine;6-phenylmethoxy-7H-purine;N-(7H-purin-6-yl)benzamide?
N-benzyl-7H-purin-6-amine;N,N-dimethyl-7H-purin-6-amine;6-[(3-methylphenyl)methoxy]-7H-purine;6-phenylmethoxy-7H-purine;N-(7H-purin-6-yl)benzamide has a molecular weight of 1094.18 g/mol, XLogP of 8.16, 12 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-7H-purin-6-amine;N,N-dimethyl-7H-purin-6-amine;6-[(3-methylphenyl)methoxy]-7H-purine;6-phenylmethoxy-7H-purine;N-(7H-purin-6-yl)benzamide is sourced from PubChem (CID 161041846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).