4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide

C23H32N8O4 — CID 146308283

IUPAC4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
SMILESCOCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)NCCN4CCN(C)CC4)cc3)c2n1
InChIInChI=1S/C23H32N8O4/c1-29-9-11-30(12-10-29)8-7-25-21(32)17-5-3-16(4-6-17)15-31-20-18(26-23(31)33)19(24)27-22(28-20)35-14-13-34-2/h3-6H,7-15H2,1-2H3,(H,25,32)(H,26,33)(H2,24,27,28)
InChIKeyIUAQJQRWOVNMDF-UHFFFAOYSA-N
MW484.56 g/mol
LogP-0.25
Rot. Bonds10

About 4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide

4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide (PubChem CID 146308283) has the molecular formula C23H32N8O4 and a molecular weight of 484.56 g/mol. Its IUPAC name is 4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
PubChem CID146308283
Molecular FormulaC23H32N8O4
Molecular Weight484.56 g/mol
Exact Mass484.25
IUPAC Name4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
SMILESCOCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)NCCN4CCN(C)CC4)cc3)c2n1
InChIInChI=1S/C23H32N8O4/c1-29-9-11-30(12-10-29)8-7-25-21(32)17-5-3-16(4-6-17)15-31-20-18(26-23(31)33)19(24)27-22(28-20)35-14-13-34-2/h3-6H,7-15H2,1-2H3,(H,25,32)(H,26,33)(H2,24,27,28)
InChIKeyIUAQJQRWOVNMDF-UHFFFAOYSA-N
XLogP-0.25
TPSA143.63 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 5-0.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]ethyl ethyl hydrogen phosphate
CID 71230502
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
N-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]acetamide;ethane
CID 145310401
4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-N-[2-(2-aminoethoxy)ethyl]benzamide
CID 163263432
6-amino-9-[[4-[(1-aminoethenylamino)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one
CID 118428813
(2,5-dihydroxypyrrol-1-yl) 4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoate
CID 91573040
N-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]-4-oxopentanamide
CID 157102946
4-amino-N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]-3-methoxybenzamide
CID 162390747
(E)-N-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]-4-(dimethylamino)but-3-enamide
CID 139570486
(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
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
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 4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide?
The IUPAC name of 4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide (CID 146308283) is 4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide.
What is the SMILES notation for 4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide?
The canonical SMILES for 4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide is COCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)NCCN4CCN(C)CC4)cc3)c2n1.
What is the InChIKey of 4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide?
The InChIKey is IUAQJQRWOVNMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N8O4/c1-29-9-11-30(12-10-29)8-7-25-21(32)17-5-3-16(4-6-17)15-31-20-18(26-23(31)33)19(24)27-22(28-20)35-14-13-34-2/h3-6H,7-15H2,1-2H3,(H,25,32)(H,26,33)(H2,24,27,28).
What are the key properties of 4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide?
4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide has a molecular weight of 484.56 g/mol, XLogP of -0.25, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide is sourced from PubChem (CID 146308283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).