diethyl 2-[2-[(9-benzylpurin-6-yl)amino]-3-methoxyphenyl]propanedioate

C26H27N5O5 — CID 132534993

IUPACdiethyl 2-[2-[(9-benzylpurin-6-yl)amino]-3-methoxyphenyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1cccc(OC)c1Nc1ncnc2c1ncn2Cc1ccccc1
InChIInChI=1S/C26H27N5O5/c1-4-35-25(32)20(26(33)36-5-2)18-12-9-13-19(34-3)21(18)30-23-22-24(28-15-27-23)31(16-29-22)14-17-10-7-6-8-11-17/h6-13,15-16,20H,4-5,14H2,1-3H3,(H,27,28,30)
InChIKeyVEEMKZDQMPFBQB-UHFFFAOYSA-N
MW489.53 g/mol
LogP3.84
Rot. Bonds10

About diethyl 2-[2-[(9-benzylpurin-6-yl)amino]-3-methoxyphenyl]propanedioate

diethyl 2-[2-[(9-benzylpurin-6-yl)amino]-3-methoxyphenyl]propanedioate (PubChem CID 132534993) has the molecular formula C26H27N5O5 and a molecular weight of 489.53 g/mol. Its IUPAC name is diethyl 2-[2-[(9-benzylpurin-6-yl)amino]-3-methoxyphenyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[2-[(9-benzylpurin-6-yl)amino]-3-methoxyphenyl]propanedioate
PubChem CID132534993
Molecular FormulaC26H27N5O5
Molecular Weight489.53 g/mol
Exact Mass489.20
IUPAC Namediethyl 2-[2-[(9-benzylpurin-6-yl)amino]-3-methoxyphenyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1cccc(OC)c1Nc1ncnc2c1ncn2Cc1ccccc1
InChIInChI=1S/C26H27N5O5/c1-4-35-25(32)20(26(33)36-5-2)18-12-9-13-19(34-3)21(18)30-23-22-24(28-15-27-23)31(16-29-22)14-17-10-7-6-8-11-17/h6-13,15-16,20H,4-5,14H2,1-3H3,(H,27,28,30)
InChIKeyVEEMKZDQMPFBQB-UHFFFAOYSA-N
XLogP3.84
TPSA117.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[6-(benzylamino)purin-9-yl]acetate
CID 172815770
methyl 3-(9-benzylpurin-6-yl)-2-methylpropanoate
CID 11197660
9-benzyl-N-cyclopropylpurin-6-amine
CID 14022446
bis((2S)-2-amino-6-[(9-benzylpurin-6-yl)amino]hexanoic acid);copper
CID 10462883
methyl (2S)-2-[[2-[6-(benzylamino)purin-9-yl]acetyl]amino]-4-methylpentanoate
CID 44601542
9-benzyl-6-(7-methoxy-2,3-diphenylindol-1-yl)purine
CID 154717571
(9-benzylpurin-6-yl)methyl 2,2-dimethylpropanoate
CID 101351358
N-benzyl-9-heptylpurin-6-amine
CID 71371736
2-[6-(benzylamino)purin-9-yl]-N-[(1R)-1-naphthalen-1-ylethyl]acetamide
CID 44601536
3-[[6-[(2-amino-3-methoxyphenyl)methylamino]-9-benzylpurin-2-yl]amino]pentan-2-ol
CID 67003057
(1E,6E)-3,5-bis[4-(9-benzylpurin-6-yl)oxyphenyl]-1,7-bis(2-methoxyphenyl)hepta-1,6-dien-4-one
CID 141478516
11-benzyl-5-[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one
CID 71523881

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-[(9-benzylpurin-6-yl)amino]-3-methoxyphenyl]propanedioate?
The IUPAC name of diethyl 2-[2-[(9-benzylpurin-6-yl)amino]-3-methoxyphenyl]propanedioate (CID 132534993) is diethyl 2-[2-[(9-benzylpurin-6-yl)amino]-3-methoxyphenyl]propanedioate.
What is the SMILES notation for diethyl 2-[2-[(9-benzylpurin-6-yl)amino]-3-methoxyphenyl]propanedioate?
The canonical SMILES for diethyl 2-[2-[(9-benzylpurin-6-yl)amino]-3-methoxyphenyl]propanedioate is CCOC(=O)C(C(=O)OCC)c1cccc(OC)c1Nc1ncnc2c1ncn2Cc1ccccc1.
What is the InChIKey of diethyl 2-[2-[(9-benzylpurin-6-yl)amino]-3-methoxyphenyl]propanedioate?
The InChIKey is VEEMKZDQMPFBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O5/c1-4-35-25(32)20(26(33)36-5-2)18-12-9-13-19(34-3)21(18)30-23-22-24(28-15-27-23)31(16-29-22)14-17-10-7-6-8-11-17/h6-13,15-16,20H,4-5,14H2,1-3H3,(H,27,28,30).
What are the key properties of diethyl 2-[2-[(9-benzylpurin-6-yl)amino]-3-methoxyphenyl]propanedioate?
diethyl 2-[2-[(9-benzylpurin-6-yl)amino]-3-methoxyphenyl]propanedioate has a molecular weight of 489.53 g/mol, XLogP of 3.84, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-[(9-benzylpurin-6-yl)amino]-3-methoxyphenyl]propanedioate is sourced from PubChem (CID 132534993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).