6-amino-2-butoxy-9-[3-(4-ethylpiperazin-1-yl)propyl]-7H-purin-8-one

C18H31N7O2 — CID 67183672

IUPAC6-amino-2-butoxy-9-[3-(4-ethylpiperazin-1-yl)propyl]-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(CCCN3CCN(CC)CC3)c2n1
InChIInChI=1S/C18H31N7O2/c1-3-5-13-27-17-21-15(19)14-16(22-17)25(18(26)20-14)8-6-7-24-11-9-23(4-2)10-12-24/h3-13H2,1-2H3,(H,20,26)(H2,19,21,22)
InChIKeyMNFDYUQDPAWMCR-UHFFFAOYSA-N
MW377.49 g/mol
LogP0.91
Rot. Bonds9

About 6-amino-2-butoxy-9-[3-(4-ethylpiperazin-1-yl)propyl]-7H-purin-8-one

6-amino-2-butoxy-9-[3-(4-ethylpiperazin-1-yl)propyl]-7H-purin-8-one (PubChem CID 67183672) has the molecular formula C18H31N7O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 6-amino-2-butoxy-9-[3-(4-ethylpiperazin-1-yl)propyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-butoxy-9-[3-(4-ethylpiperazin-1-yl)propyl]-7H-purin-8-one
PubChem CID67183672
Molecular FormulaC18H31N7O2
Molecular Weight377.49 g/mol
Exact Mass377.25
IUPAC Name6-amino-2-butoxy-9-[3-(4-ethylpiperazin-1-yl)propyl]-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(CCCN3CCN(CC)CC3)c2n1
InChIInChI=1S/C18H31N7O2/c1-3-5-13-27-17-21-15(19)14-16(22-17)25(18(26)20-14)8-6-7-24-11-9-23(4-2)10-12-24/h3-13H2,1-2H3,(H,20,26)(H2,19,21,22)
InChIKeyMNFDYUQDPAWMCR-UHFFFAOYSA-N
XLogP0.91
TPSA105.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(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-2-butoxy-9-(4-piperidin-4-ylbutyl)-7H-purin-8-one;hydrochloride
CID 118727490
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-[3-(4-ethylpiperazin-1-yl)propyl]-7H-purin-8-one?
The IUPAC name of 6-amino-2-butoxy-9-[3-(4-ethylpiperazin-1-yl)propyl]-7H-purin-8-one (CID 67183672) is 6-amino-2-butoxy-9-[3-(4-ethylpiperazin-1-yl)propyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-butoxy-9-[3-(4-ethylpiperazin-1-yl)propyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-2-butoxy-9-[3-(4-ethylpiperazin-1-yl)propyl]-7H-purin-8-one is CCCCOc1nc(N)c2[nH]c(=O)n(CCCN3CCN(CC)CC3)c2n1.
What is the InChIKey of 6-amino-2-butoxy-9-[3-(4-ethylpiperazin-1-yl)propyl]-7H-purin-8-one?
The InChIKey is MNFDYUQDPAWMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N7O2/c1-3-5-13-27-17-21-15(19)14-16(22-17)25(18(26)20-14)8-6-7-24-11-9-23(4-2)10-12-24/h3-13H2,1-2H3,(H,20,26)(H2,19,21,22).
What are the key properties of 6-amino-2-butoxy-9-[3-(4-ethylpiperazin-1-yl)propyl]-7H-purin-8-one?
6-amino-2-butoxy-9-[3-(4-ethylpiperazin-1-yl)propyl]-7H-purin-8-one has a molecular weight of 377.49 g/mol, XLogP of 0.91, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-butoxy-9-[3-(4-ethylpiperazin-1-yl)propyl]-7H-purin-8-one is sourced from PubChem (CID 67183672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).