(E)-N,N-dimethyl-N'-[2-oxo-1-[[6-(2-phenylethyl)-7H-purin-8-yl]methyl]-3-pyridinyl]hept-2-enediamide

C28H31N7O3 — CID 170071382

IUPAC(E)-N,N-dimethyl-N'-[2-oxo-1-[[6-(2-phenylethyl)-7H-purin-8-yl]methyl]-3-pyridinyl]hept-2-enediamide
SMILESCN(C)C(=O)/C=C/CCCC(=O)Nc1cccn(Cc2nc3ncnc(CCc4ccccc4)c3[nH]2)c1=O
InChIInChI=1S/C28H31N7O3/c1-34(2)25(37)14-8-4-7-13-24(36)31-22-12-9-17-35(28(22)38)18-23-32-26-21(29-19-30-27(26)33-23)16-15-20-10-5-3-6-11-20/h3,5-6,8-12,14,17,19H,4,7,13,15-16,18H2,1-2H3,(H,31,36)(H,29,30,32,33)/b14-8+
InChIKeyMKCFKLORWYCTEX-RIYZIHGNSA-N
MW513.60 g/mol
LogP3.10
Rot. Bonds11

About (E)-N,N-dimethyl-N'-[2-oxo-1-[[6-(2-phenylethyl)-7H-purin-8-yl]methyl]-3-pyridinyl]hept-2-enediamide

(E)-N,N-dimethyl-N'-[2-oxo-1-[[6-(2-phenylethyl)-7H-purin-8-yl]methyl]-3-pyridinyl]hept-2-enediamide (PubChem CID 170071382) has the molecular formula C28H31N7O3 and a molecular weight of 513.60 g/mol. Its IUPAC name is (E)-N,N-dimethyl-N'-[2-oxo-1-[[6-(2-phenylethyl)-7H-purin-8-yl]methyl]-3-pyridinyl]hept-2-enediamide.

Molecular Properties

Compound Name(E)-N,N-dimethyl-N'-[2-oxo-1-[[6-(2-phenylethyl)-7H-purin-8-yl]methyl]-3-pyridinyl]hept-2-enediamide
PubChem CID170071382
Molecular FormulaC28H31N7O3
Molecular Weight513.60 g/mol
Exact Mass513.25
IUPAC Name(E)-N,N-dimethyl-N'-[2-oxo-1-[[6-(2-phenylethyl)-7H-purin-8-yl]methyl]-3-pyridinyl]hept-2-enediamide
SMILESCN(C)C(=O)/C=C/CCCC(=O)Nc1cccn(Cc2nc3ncnc(CCc4ccccc4)c3[nH]2)c1=O
InChIInChI=1S/C28H31N7O3/c1-34(2)25(37)14-8-4-7-13-24(36)31-22-12-9-17-35(28(22)38)18-23-32-26-21(29-19-30-27(26)33-23)16-15-20-10-5-3-6-11-20/h3,5-6,8-12,14,17,19H,4,7,13,15-16,18H2,1-2H3,(H,31,36)(H,29,30,32,33)/b14-8+
InChIKeyMKCFKLORWYCTEX-RIYZIHGNSA-N
XLogP3.10
TPSA125.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.60
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N,N-dimethyl-N'-[2-oxo-1-[[6-(2-phenylethyl)-7H-purin-8-yl]methyl]-3-pyridinyl]hept-2-enediamide with MolForge

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Related Compounds

[(E)-7-(dimethylamino)-1,7-dioxo-1-[[2-oxo-1-[[6-(2-phenylethyl)-7H-purin-8-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl] N,N-dimethylcarbamate
CID 146348791
[(E,2S)-7-(dimethylamino)-1-[[1-[[6-(3,3-dimethylbutyl)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid
CID 146349137
[(E,2S)-7-(dimethylamino)-1-[[1-[[6-(2-methylpropyl)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid
CID 146349012
[7-(dimethylamino)-1-[[1-[[6-(2-methylpropyl)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate
CID 146348542
(E)-N'-[1-[(6-benzyl-9-iodophosphanylpurin-8-yl)methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide
CID 170077580
(E)-N'-[1-[[5,6-difluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide
CID 170072589
(E)-N,N-dimethyl-N'-[1-[[6-methyl-4-(2-methylpropyl)-1H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]hept-2-enediamide
CID 170071375
(E)-N'-[1-[[4-(1-hydroxy-2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide
CID 153403171
[1-[[1-[[6-[(2,4-difluorophenyl)methoxy]-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamic acid
CID 146348046
(E)-N'-[1-[[5-ethenyl-4-[(E)-4-hydroxy-5-methylhex-2-en-3-yl]-1H-imidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide;formamide;methoxymethane
CID 153403095
tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4,5-dimethylimidazole-1-carboxylate
CID 153403101
(E)-N'-[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]-N-methylhept-2-enediamide
CID 170071714

Frequently Asked Questions

What is the IUPAC name of (E)-N,N-dimethyl-N'-[2-oxo-1-[[6-(2-phenylethyl)-7H-purin-8-yl]methyl]-3-pyridinyl]hept-2-enediamide?
The IUPAC name of (E)-N,N-dimethyl-N'-[2-oxo-1-[[6-(2-phenylethyl)-7H-purin-8-yl]methyl]-3-pyridinyl]hept-2-enediamide (CID 170071382) is (E)-N,N-dimethyl-N'-[2-oxo-1-[[6-(2-phenylethyl)-7H-purin-8-yl]methyl]-3-pyridinyl]hept-2-enediamide.
What is the SMILES notation for (E)-N,N-dimethyl-N'-[2-oxo-1-[[6-(2-phenylethyl)-7H-purin-8-yl]methyl]-3-pyridinyl]hept-2-enediamide?
The canonical SMILES for (E)-N,N-dimethyl-N'-[2-oxo-1-[[6-(2-phenylethyl)-7H-purin-8-yl]methyl]-3-pyridinyl]hept-2-enediamide is CN(C)C(=O)/C=C/CCCC(=O)Nc1cccn(Cc2nc3ncnc(CCc4ccccc4)c3[nH]2)c1=O.
What is the InChIKey of (E)-N,N-dimethyl-N'-[2-oxo-1-[[6-(2-phenylethyl)-7H-purin-8-yl]methyl]-3-pyridinyl]hept-2-enediamide?
The InChIKey is MKCFKLORWYCTEX-RIYZIHGNSA-N. The full InChI is InChI=1S/C28H31N7O3/c1-34(2)25(37)14-8-4-7-13-24(36)31-22-12-9-17-35(28(22)38)18-23-32-26-21(29-19-30-27(26)33-23)16-15-20-10-5-3-6-11-20/h3,5-6,8-12,14,17,19H,4,7,13,15-16,18H2,1-2H3,(H,31,36)(H,29,30,32,33)/b14-8+.
What are the key properties of (E)-N,N-dimethyl-N'-[2-oxo-1-[[6-(2-phenylethyl)-7H-purin-8-yl]methyl]-3-pyridinyl]hept-2-enediamide?
(E)-N,N-dimethyl-N'-[2-oxo-1-[[6-(2-phenylethyl)-7H-purin-8-yl]methyl]-3-pyridinyl]hept-2-enediamide has a molecular weight of 513.60 g/mol, XLogP of 3.10, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N,N-dimethyl-N'-[2-oxo-1-[[6-(2-phenylethyl)-7H-purin-8-yl]methyl]-3-pyridinyl]hept-2-enediamide is sourced from PubChem (CID 170071382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).