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

C21H29N7O4 — CID 163263432

IUPAC4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-N-[2-(2-aminoethoxy)ethyl]benzamide
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)NCCOCCN)cc3)c2n1
InChIInChI=1S/C21H29N7O4/c1-2-3-10-32-20-26-17(23)16-18(27-20)28(21(30)25-16)13-14-4-6-15(7-5-14)19(29)24-9-12-31-11-8-22/h4-7H,2-3,8-13,22H2,1H3,(H,24,29)(H,25,30)(H2,23,26,27)
InChIKeyJPYRRYJNKRDXKN-UHFFFAOYSA-N
MW443.51 g/mol
LogP0.63
Rot. Bonds12

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

4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-N-[2-(2-aminoethoxy)ethyl]benzamide (PubChem CID 163263432) has the molecular formula C21H29N7O4 and a molecular weight of 443.51 g/mol. Its IUPAC name is 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-N-[2-(2-aminoethoxy)ethyl]benzamide.

Molecular Properties

Compound Name4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-N-[2-(2-aminoethoxy)ethyl]benzamide
PubChem CID163263432
Molecular FormulaC21H29N7O4
Molecular Weight443.51 g/mol
Exact Mass443.23
IUPAC Name4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-N-[2-(2-aminoethoxy)ethyl]benzamide
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)NCCOCCN)cc3)c2n1
InChIInChI=1S/C21H29N7O4/c1-2-3-10-32-20-26-17(23)16-18(27-20)28(21(30)25-16)13-14-4-6-15(7-5-14)19(29)24-9-12-31-11-8-22/h4-7H,2-3,8-13,22H2,1H3,(H,24,29)(H,25,30)(H2,23,26,27)
InChIKeyJPYRRYJNKRDXKN-UHFFFAOYSA-N
XLogP0.63
TPSA163.17 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 50.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 146308283
tert-butyl N-[6-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methylamino]hexyl]carbamate
CID 162737125
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
(2R)-5-[2-[2-[2-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoyl]amino]ethoxy]ethoxy]ethylamino]-2-[[(2S)-2-[[2-[[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 170358989
6-amino-2-butoxy-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one
CID 25073642
6-amino-9-[[4-[(1-aminoethenylamino)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one
CID 118428813
6-amino-9-[[4-[[bis[2-(diethylamino)ethyl]amino]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one
CID 25072723
6-amino-2-butoxy-9-(naphthalen-2-ylmethyl)-7H-purin-8-one
CID 22928916
ethyl (4R)-5-[2-[2-[2-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoyl]amino]ethoxy]ethoxy]ethylamino]-4-[[(2S)-2-[[2-[[2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoate
CID 163263457
3-[2-(2-aminoethoxy)ethoxy]propanoic acid;4-[[6-amino-2-(3-hydroxypropoxy)-8-oxo-7H-purin-9-yl]methyl]benzoic acid;3-[2-[4-[4-[[6-amino-2-(3-hydroxypropoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-4-oxobutoxy]ethoxy]propanoic acid
CID 158337054
1-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]-3-(5-amino-6-oxoheptyl)urea
CID 158389294

Frequently Asked Questions

What is the IUPAC name of 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-N-[2-(2-aminoethoxy)ethyl]benzamide?
The IUPAC name of 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-N-[2-(2-aminoethoxy)ethyl]benzamide (CID 163263432) is 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-N-[2-(2-aminoethoxy)ethyl]benzamide.
What is the SMILES notation for 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-N-[2-(2-aminoethoxy)ethyl]benzamide?
The canonical SMILES for 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-N-[2-(2-aminoethoxy)ethyl]benzamide is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)NCCOCCN)cc3)c2n1.
What is the InChIKey of 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-N-[2-(2-aminoethoxy)ethyl]benzamide?
The InChIKey is JPYRRYJNKRDXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O4/c1-2-3-10-32-20-26-17(23)16-18(27-20)28(21(30)25-16)13-14-4-6-15(7-5-14)19(29)24-9-12-31-11-8-22/h4-7H,2-3,8-13,22H2,1H3,(H,24,29)(H,25,30)(H2,23,26,27).
What are the key properties of 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-N-[2-(2-aminoethoxy)ethyl]benzamide?
4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-N-[2-(2-aminoethoxy)ethyl]benzamide has a molecular weight of 443.51 g/mol, XLogP of 0.63, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-N-[2-(2-aminoethoxy)ethyl]benzamide is sourced from PubChem (CID 163263432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).