(E)-N-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]-4-(dimethylamino)but-3-enamide

C22H29N7O4 — CID 139570486

IUPAC(E)-N-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]-4-(dimethylamino)but-3-enamide
SMILESCOCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CNC(=O)C/C=C/N(C)C)cc3)c2n1
InChIInChI=1S/C22H29N7O4/c1-28(2)10-4-5-17(30)24-13-15-6-8-16(9-7-15)14-29-20-18(25-22(29)31)19(23)26-21(27-20)33-12-11-32-3/h4,6-10H,5,11-14H2,1-3H3,(H,24,30)(H,25,31)(H2,23,26,27)/b10-4+
InChIKeyDXHIUKHALAGDBI-ONNFQVAWSA-N
MW455.52 g/mol
LogP0.86
Rot. Bonds11

About (E)-N-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]-4-(dimethylamino)but-3-enamide

(E)-N-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]-4-(dimethylamino)but-3-enamide (PubChem CID 139570486) has the molecular formula C22H29N7O4 and a molecular weight of 455.52 g/mol. Its IUPAC name is (E)-N-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]-4-(dimethylamino)but-3-enamide.

Molecular Properties

Compound Name(E)-N-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]-4-(dimethylamino)but-3-enamide
PubChem CID139570486
Molecular FormulaC22H29N7O4
Molecular Weight455.52 g/mol
Exact Mass455.23
IUPAC Name(E)-N-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]-4-(dimethylamino)but-3-enamide
SMILESCOCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CNC(=O)C/C=C/N(C)C)cc3)c2n1
InChIInChI=1S/C22H29N7O4/c1-28(2)10-4-5-17(30)24-13-15-6-8-16(9-7-15)14-29-20-18(25-22(29)31)19(23)26-21(27-20)33-12-11-32-3/h4,6-10H,5,11-14H2,1-3H3,(H,24,30)(H,25,31)(H2,23,26,27)/b10-4+
InChIKeyDXHIUKHALAGDBI-ONNFQVAWSA-N
XLogP0.86
TPSA140.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]-4-oxopentanamide
CID 157102946
N-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]acetamide;ethane
CID 145310401
6-amino-9-[[4-[(1-aminoethenylamino)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one
CID 118428813
(2,5-dioxopyrrolidin-1-yl) 5-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylamino]-5-oxopentanoate
CID 139570583
(2,5-dioxopyrrolidin-1-yl) 4-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylamino]-2-methylidene-4-oxobutanoate
CID 139570589
4-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylamino]-4-oxobutanoic acid;N-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]-4-(4-methylpiperazin-1-yl)-4-oxobutanamide
CID 160567555
6-amino-9-[[4-[[(2-amino-4-pyridinyl)methylamino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one
CID 146320067
6-amino-9-[[4-[[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl-methylamino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one
CID 155703439
4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 146308283
(2,5-dihydroxypyrrol-1-yl) 4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoate
CID 91573040
2-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]ethyl ethyl hydrogen phosphate
CID 71230502
methyl 2-[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate
CID 23158703

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]-4-(dimethylamino)but-3-enamide?
The IUPAC name of (E)-N-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]-4-(dimethylamino)but-3-enamide (CID 139570486) is (E)-N-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]-4-(dimethylamino)but-3-enamide.
What is the SMILES notation for (E)-N-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]-4-(dimethylamino)but-3-enamide?
The canonical SMILES for (E)-N-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]-4-(dimethylamino)but-3-enamide is COCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CNC(=O)C/C=C/N(C)C)cc3)c2n1.
What is the InChIKey of (E)-N-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]-4-(dimethylamino)but-3-enamide?
The InChIKey is DXHIUKHALAGDBI-ONNFQVAWSA-N. The full InChI is InChI=1S/C22H29N7O4/c1-28(2)10-4-5-17(30)24-13-15-6-8-16(9-7-15)14-29-20-18(25-22(29)31)19(23)26-21(27-20)33-12-11-32-3/h4,6-10H,5,11-14H2,1-3H3,(H,24,30)(H,25,31)(H2,23,26,27)/b10-4+.
What are the key properties of (E)-N-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]-4-(dimethylamino)but-3-enamide?
(E)-N-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]-4-(dimethylamino)but-3-enamide has a molecular weight of 455.52 g/mol, XLogP of 0.86, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]-4-(dimethylamino)but-3-enamide is sourced from PubChem (CID 139570486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).