6-amino-2-butoxy-9-(4-piperidin-4-ylbutyl)-7H-purin-8-one;hydrochloride

C18H31ClN6O2 — CID 118727490

IUPAC6-amino-2-butoxy-9-(4-piperidin-4-ylbutyl)-7H-purin-8-one;hydrochloride
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(CCCCC3CCNCC3)c2n1.Cl
InChIInChI=1S/C18H30N6O2.ClH/c1-2-3-12-26-17-22-15(19)14-16(23-17)24(18(25)21-14)11-5-4-6-13-7-9-20-10-8-13;/h13,20H,2-12H2,1H3,(H,21,25)(H2,19,22,23);1H
InChIKeyNXCVEHKOPHSYTA-UHFFFAOYSA-N
MW398.94 g/mol
LogP2.47
Rot. Bonds9

About 6-amino-2-butoxy-9-(4-piperidin-4-ylbutyl)-7H-purin-8-one;hydrochloride

6-amino-2-butoxy-9-(4-piperidin-4-ylbutyl)-7H-purin-8-one;hydrochloride (PubChem CID 118727490) has the molecular formula C18H31ClN6O2 and a molecular weight of 398.94 g/mol. Its IUPAC name is 6-amino-2-butoxy-9-(4-piperidin-4-ylbutyl)-7H-purin-8-one;hydrochloride.

Molecular Properties

Compound Name6-amino-2-butoxy-9-(4-piperidin-4-ylbutyl)-7H-purin-8-one;hydrochloride
PubChem CID118727490
Molecular FormulaC18H31ClN6O2
Molecular Weight398.94 g/mol
Exact Mass398.22
IUPAC Name6-amino-2-butoxy-9-(4-piperidin-4-ylbutyl)-7H-purin-8-one;hydrochloride
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(CCCCC3CCNCC3)c2n1.Cl
InChIInChI=1S/C18H30N6O2.ClH/c1-2-3-12-26-17-22-15(19)14-16(23-17)24(18(25)21-14)11-5-4-6-13-7-9-20-10-8-13;/h13,20H,2-12H2,1H3,(H,21,25)(H2,19,22,23);1H
InChIKeyNXCVEHKOPHSYTA-UHFFFAOYSA-N
XLogP2.47
TPSA110.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.94
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Gsk-2245035
CID 44623937
6-amino-2-butoxy-9-(5-piperidin-4-ylpentyl)-7H-purin-8-one;hydrochloride
CID 118727491
6-amino-2-butoxy-9-[3-(4-ethylpiperazin-1-yl)propyl]-7H-purin-8-one
CID 67183672
6-amino-2-butoxy-9-(6-piperidin-4-ylhexyl)-7H-purin-8-one;hydrochloride
CID 67233342
6-amino-2-butoxy-9-(piperidin-4-ylmethyl)-7H-purin-8-one;hydrochloride
CID 67607123
6-amino-2-butoxy-9-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]-7H-purin-8-one;hydrochloride
CID 67607509
6-amino-2-butoxy-9-(2-piperidin-4-ylethyl)-7H-purin-8-one;hydrochloride
CID 118727488
6-amino-2-[(2S)-pentan-2-yl]oxy-9-(5-piperidin-4-ylpentyl)-7H-purin-8-one;hydrochloride
CID 156017602
6-amino-2-butoxy-9-(3-piperidin-4-ylpropyl)-7H-purin-8-one;hydrochloride
CID 118727489
6-amino-9-[[1-(2-aminoethyl)piperidin-4-yl]methyl]-2-[(2S)-pentan-2-yl]oxy-7H-purin-8-one;hydrochloride
CID 156011246
6-amino-2-[(2S)-pentan-2-yl]oxy-9-(piperidin-4-ylmethyl)-7H-purin-8-one;hydrochloride
CID 156012732
6-amino-2-[(2R)-pentan-2-yl]oxy-9-(piperidin-4-ylmethyl)-7H-purin-8-one;hydrochloride
CID 156014567

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-butoxy-9-(4-piperidin-4-ylbutyl)-7H-purin-8-one;hydrochloride?
The IUPAC name of 6-amino-2-butoxy-9-(4-piperidin-4-ylbutyl)-7H-purin-8-one;hydrochloride (CID 118727490) is 6-amino-2-butoxy-9-(4-piperidin-4-ylbutyl)-7H-purin-8-one;hydrochloride.
What is the SMILES notation for 6-amino-2-butoxy-9-(4-piperidin-4-ylbutyl)-7H-purin-8-one;hydrochloride?
The canonical SMILES for 6-amino-2-butoxy-9-(4-piperidin-4-ylbutyl)-7H-purin-8-one;hydrochloride is CCCCOc1nc(N)c2[nH]c(=O)n(CCCCC3CCNCC3)c2n1.Cl.
What is the InChIKey of 6-amino-2-butoxy-9-(4-piperidin-4-ylbutyl)-7H-purin-8-one;hydrochloride?
The InChIKey is NXCVEHKOPHSYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N6O2.ClH/c1-2-3-12-26-17-22-15(19)14-16(23-17)24(18(25)21-14)11-5-4-6-13-7-9-20-10-8-13;/h13,20H,2-12H2,1H3,(H,21,25)(H2,19,22,23);1H.
What are the key properties of 6-amino-2-butoxy-9-(4-piperidin-4-ylbutyl)-7H-purin-8-one;hydrochloride?
6-amino-2-butoxy-9-(4-piperidin-4-ylbutyl)-7H-purin-8-one;hydrochloride has a molecular weight of 398.94 g/mol, XLogP of 2.47, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-butoxy-9-(4-piperidin-4-ylbutyl)-7H-purin-8-one;hydrochloride is sourced from PubChem (CID 118727490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).