6-amino-2-butoxy-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one

C22H30N6O2 — CID 25073642

IUPAC6-amino-2-butoxy-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CN4CCCCC4)cc3)c2n1
InChIInChI=1S/C22H30N6O2/c1-2-3-13-30-21-25-19(23)18-20(26-21)28(22(29)24-18)15-17-9-7-16(8-10-17)14-27-11-5-4-6-12-27/h7-10H,2-6,11-15H2,1H3,(H,24,29)(H2,23,25,26)
InChIKeyWPAJYONGZSJSIN-UHFFFAOYSA-N
MW410.52 g/mol
LogP2.91
Rot. Bonds8

About 6-amino-2-butoxy-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one

6-amino-2-butoxy-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one (PubChem CID 25073642) has the molecular formula C22H30N6O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 6-amino-2-butoxy-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-butoxy-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one
PubChem CID25073642
Molecular FormulaC22H30N6O2
Molecular Weight410.52 g/mol
Exact Mass410.24
IUPAC Name6-amino-2-butoxy-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CN4CCCCC4)cc3)c2n1
InChIInChI=1S/C22H30N6O2/c1-2-3-13-30-21-25-19(23)18-20(26-21)28(22(29)24-18)15-17-9-7-16(8-10-17)14-27-11-5-4-6-12-27/h7-10H,2-6,11-15H2,1H3,(H,24,29)(H2,23,25,26)
InChIKeyWPAJYONGZSJSIN-UHFFFAOYSA-N
XLogP2.91
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-amino-9-[[4-[[4-(4-aminophenyl)piperidin-1-yl]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one;4-piperidin-4-ylaniline
CID 165101084
tert-butyl N-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]-N-ethylcarbamate
CID 175438234
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
6-amino-2-butoxy-9-[[6-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]methyl]-7H-purin-8-one
CID 59281104
N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]-3-(methylamino)propanamide
CID 162737117
1-[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid
CID 59382500
6-amino-9-[[4-[[benzyl(3-morpholin-4-ylpropyl)amino]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one
CID 59281126
5-amino-N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]pyrazine-2-carboxamide
CID 162737193
6-amino-9-[[4-(chloromethyl)phenyl]methyl]-2-ethoxy-7H-purin-8-one;hydrochloride
CID 66921112
S-methyl 5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]pyridine-2-carbothioate
CID 87330156
6-amino-9-[(4-methoxyphenyl)methyl]-2-(3-pyrrolidin-1-ylpropylsulfanyloxy)-7H-purin-8-one
CID 175036107

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-butoxy-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one?
The IUPAC name of 6-amino-2-butoxy-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one (CID 25073642) is 6-amino-2-butoxy-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-butoxy-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-2-butoxy-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CN4CCCCC4)cc3)c2n1.
What is the InChIKey of 6-amino-2-butoxy-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one?
The InChIKey is WPAJYONGZSJSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O2/c1-2-3-13-30-21-25-19(23)18-20(26-21)28(22(29)24-18)15-17-9-7-16(8-10-17)14-27-11-5-4-6-12-27/h7-10H,2-6,11-15H2,1H3,(H,24,29)(H2,23,25,26).
What are the key properties of 6-amino-2-butoxy-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one?
6-amino-2-butoxy-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one has a molecular weight of 410.52 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-butoxy-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 25073642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).