4-[2-[8-(2,5-dimethoxyphenyl)-6-imino-7H-purin-3-yl]ethyl]-N,N-dimethylaniline

C23H26N6O2 — CID 175263524

IUPAC4-[2-[8-(2,5-dimethoxyphenyl)-6-imino-7H-purin-3-yl]ethyl]-N,N-dimethylaniline
SMILES[H]/N=c1\ncn(CCc2ccc(N(C)C)cc2)c2nc(-c3cc(OC)ccc3OC)[nH]c12
InChIInChI=1S/C23H26N6O2/c1-28(2)16-7-5-15(6-8-16)11-12-29-14-25-21(24)20-23(29)27-22(26-20)18-13-17(30-3)9-10-19(18)31-4/h5-10,13-14,24H,11-12H2,1-4H3,(H,26,27)/b24-21-
InChIKeyYXFSQVPTNQXQQE-FLFQWRMESA-N
MW418.50 g/mol
LogP3.23
Rot. Bonds7

About 4-[2-[8-(2,5-dimethoxyphenyl)-6-imino-7H-purin-3-yl]ethyl]-N,N-dimethylaniline

4-[2-[8-(2,5-dimethoxyphenyl)-6-imino-7H-purin-3-yl]ethyl]-N,N-dimethylaniline (PubChem CID 175263524) has the molecular formula C23H26N6O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is 4-[2-[8-(2,5-dimethoxyphenyl)-6-imino-7H-purin-3-yl]ethyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[2-[8-(2,5-dimethoxyphenyl)-6-imino-7H-purin-3-yl]ethyl]-N,N-dimethylaniline
PubChem CID175263524
Molecular FormulaC23H26N6O2
Molecular Weight418.50 g/mol
Exact Mass418.21
IUPAC Name4-[2-[8-(2,5-dimethoxyphenyl)-6-imino-7H-purin-3-yl]ethyl]-N,N-dimethylaniline
SMILES[H]/N=c1\ncn(CCc2ccc(N(C)C)cc2)c2nc(-c3cc(OC)ccc3OC)[nH]c12
InChIInChI=1S/C23H26N6O2/c1-28(2)16-7-5-15(6-8-16)11-12-29-14-25-21(24)20-23(29)27-22(26-20)18-13-17(30-3)9-10-19(18)31-4/h5-10,13-14,24H,11-12H2,1-4H3,(H,26,27)/b24-21-
InChIKeyYXFSQVPTNQXQQE-FLFQWRMESA-N
XLogP3.23
TPSA92.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

8-(2,5-dimethoxyphenyl)sulfanyl-3-(2-pyrrol-1-ylethyl)-7H-purin-6-imine
CID 135906955
3-[2-(2,4-dichlorophenyl)ethyl]-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-imine
CID 135906921
4-[2-[6-amino-8-(2,5-dimethoxyphenyl)sulfanylpurin-9-yl]ethyl]phenol;4-[2-[8-(2,5-dimethoxyphenyl)sulfanyl-6-imino-7H-purin-3-yl]ethyl]phenol
CID 158617147
8-(2,5-dimethoxyphenyl)sulfanyl-9-[2-(3,5-dimethylphenyl)ethyl]purin-6-amine;8-(2,5-dimethoxyphenyl)sulfanyl-3-[2-(3,5-dimethylphenyl)ethyl]-7H-purin-6-imine
CID 159280060
3-[(2,6-dichlorophenyl)methyl]-8-(4-methoxy-3-pyridinyl)-7H-purin-6-imine
CID 138740748
[4-chloro-3-[[6-imino-3-(2-phenylethyl)-7H-purin-8-yl]sulfanyl]phenyl] hypofluorite
CID 136613786
9-[2-(2,3-dichlorophenyl)ethyl]-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine;3-[2-(2,3-dichlorophenyl)ethyl]-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-imine
CID 161386728
8-(2,5-dimethoxyphenyl)sulfanyl-9-[2-[2-(trifluoromethyl)phenyl]ethyl]purin-6-amine;8-(2,5-dimethoxyphenyl)sulfanyl-3-[2-[2-(trifluoromethyl)phenyl]ethyl]-7H-purin-6-imine
CID 160611627
3-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-8-propan-2-yl-7H-purin-6-imine;hydrochloride
CID 135815292
9-[2-(2-chloro-4-fluorophenyl)ethyl]-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine;3-[2-(2-chloro-4-fluorophenyl)ethyl]-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-imine
CID 159406452
9-(2-bromoethyl)-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine;3-(2-bromoethyl)-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-imine;1,2-dibromoethane;8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-amine
CID 161425676
3-[2-(3,4-dimethoxyphenyl)ethyl]-7-methoxy-5H-pyrimido[5,4-b]indol-4-one
CID 3756947

Frequently Asked Questions

What is the IUPAC name of 4-[2-[8-(2,5-dimethoxyphenyl)-6-imino-7H-purin-3-yl]ethyl]-N,N-dimethylaniline?
The IUPAC name of 4-[2-[8-(2,5-dimethoxyphenyl)-6-imino-7H-purin-3-yl]ethyl]-N,N-dimethylaniline (CID 175263524) is 4-[2-[8-(2,5-dimethoxyphenyl)-6-imino-7H-purin-3-yl]ethyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[2-[8-(2,5-dimethoxyphenyl)-6-imino-7H-purin-3-yl]ethyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[2-[8-(2,5-dimethoxyphenyl)-6-imino-7H-purin-3-yl]ethyl]-N,N-dimethylaniline is [H]/N=c1\ncn(CCc2ccc(N(C)C)cc2)c2nc(-c3cc(OC)ccc3OC)[nH]c12.
What is the InChIKey of 4-[2-[8-(2,5-dimethoxyphenyl)-6-imino-7H-purin-3-yl]ethyl]-N,N-dimethylaniline?
The InChIKey is YXFSQVPTNQXQQE-FLFQWRMESA-N. The full InChI is InChI=1S/C23H26N6O2/c1-28(2)16-7-5-15(6-8-16)11-12-29-14-25-21(24)20-23(29)27-22(26-20)18-13-17(30-3)9-10-19(18)31-4/h5-10,13-14,24H,11-12H2,1-4H3,(H,26,27)/b24-21-.
What are the key properties of 4-[2-[8-(2,5-dimethoxyphenyl)-6-imino-7H-purin-3-yl]ethyl]-N,N-dimethylaniline?
4-[2-[8-(2,5-dimethoxyphenyl)-6-imino-7H-purin-3-yl]ethyl]-N,N-dimethylaniline has a molecular weight of 418.50 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[8-(2,5-dimethoxyphenyl)-6-imino-7H-purin-3-yl]ethyl]-N,N-dimethylaniline is sourced from PubChem (CID 175263524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).