6-amino-9-[1,5-bis(1-propylpiperidin-4-yl)pentyl]-2-butoxy-7H-purin-8-one

C30H53N7O2 — CID 67184163

IUPAC6-amino-9-[1,5-bis(1-propylpiperidin-4-yl)pentyl]-2-butoxy-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(C(CCCCC3CCN(CCC)CC3)C3CCN(CCC)CC3)c2n1
InChIInChI=1S/C30H53N7O2/c1-4-7-22-39-29-33-27(31)26-28(34-29)37(30(38)32-26)25(24-14-20-36(17-6-3)21-15-24)11-9-8-10-23-12-18-35(16-5-2)19-13-23/h23-25H,4-22H2,1-3H3,(H,32,38)(H2,31,33,34)
InChIKeyJSPWNIIOUCZBNW-UHFFFAOYSA-N
MW543.80 g/mol
LogP5.23
Rot. Bonds15

About 6-amino-9-[1,5-bis(1-propylpiperidin-4-yl)pentyl]-2-butoxy-7H-purin-8-one

6-amino-9-[1,5-bis(1-propylpiperidin-4-yl)pentyl]-2-butoxy-7H-purin-8-one (PubChem CID 67184163) has the molecular formula C30H53N7O2 and a molecular weight of 543.80 g/mol. Its IUPAC name is 6-amino-9-[1,5-bis(1-propylpiperidin-4-yl)pentyl]-2-butoxy-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-9-[1,5-bis(1-propylpiperidin-4-yl)pentyl]-2-butoxy-7H-purin-8-one
PubChem CID67184163
Molecular FormulaC30H53N7O2
Molecular Weight543.80 g/mol
Exact Mass543.43
IUPAC Name6-amino-9-[1,5-bis(1-propylpiperidin-4-yl)pentyl]-2-butoxy-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(C(CCCCC3CCN(CCC)CC3)C3CCN(CCC)CC3)c2n1
InChIInChI=1S/C30H53N7O2/c1-4-7-22-39-29-33-27(31)26-28(34-29)37(30(38)32-26)25(24-14-20-36(17-6-3)21-15-24)11-9-8-10-23-12-18-35(16-5-2)19-13-23/h23-25H,4-22H2,1-3H3,(H,32,38)(H2,31,33,34)
InChIKeyJSPWNIIOUCZBNW-UHFFFAOYSA-N
XLogP5.23
TPSA105.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.80
LogP ≤ 55.23
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

6-amino-2-butoxy-9-[3-(1-butylpiperidin-4-yl)propyl]-7H-purin-8-one
CID 67233137
6-amino-2-butoxy-9-(4-piperidin-4-ylbutyl)-7H-purin-8-one
CID 67181623
6-amino-2-butoxy-9-[4-[methyl(2-phenoxyethyl)amino]-1-piperidin-4-ylbutyl]-7H-purin-8-one
CID 67445495
6-amino-2-butoxy-9-[4-[1-(cyclopentylmethyl)piperidin-3-yl]butyl]-7H-purin-8-one
CID 67183581
6-amino-2-butoxy-9-[2-[1-(2-cyclohexylethyl)piperidin-3-yl]ethyl]-7H-purin-8-one
CID 67233837
6-amino-2-butoxy-9-[4-[1-(2-hydroxyethyl)piperidin-3-yl]butyl]-7H-purin-8-one
CID 53355055
6-amino-2-butoxy-9-[3-[1-(3-methylbutyl)piperidin-3-yl]propyl]-7H-purin-8-one
CID 67234171
6-amino-9-[[1-[3-[benzyl(methyl)amino]propyl]piperidin-4-yl]methyl]-2-butoxy-7H-purin-8-one
CID 59288027
4-amino-2-butoxy-7-[2-(1-propylpiperidin-4-yl)ethyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58306089
2-butoxy-6-methyl-9-[4-(1-propylpiperidin-3-yl)butyl]-7H-purin-8-one
CID 163581658
6-amino-2-butoxy-9-(piperidin-4-ylmethyl)-7H-purin-8-one;hydrochloride
CID 67607123
6-amino-2-butoxy-9-[3-(2,2-dimethyloxan-4-yl)propyl]-7H-purin-8-one
CID 25026555

Frequently Asked Questions

What is the IUPAC name of 6-amino-9-[1,5-bis(1-propylpiperidin-4-yl)pentyl]-2-butoxy-7H-purin-8-one?
The IUPAC name of 6-amino-9-[1,5-bis(1-propylpiperidin-4-yl)pentyl]-2-butoxy-7H-purin-8-one (CID 67184163) is 6-amino-9-[1,5-bis(1-propylpiperidin-4-yl)pentyl]-2-butoxy-7H-purin-8-one.
What is the SMILES notation for 6-amino-9-[1,5-bis(1-propylpiperidin-4-yl)pentyl]-2-butoxy-7H-purin-8-one?
The canonical SMILES for 6-amino-9-[1,5-bis(1-propylpiperidin-4-yl)pentyl]-2-butoxy-7H-purin-8-one is CCCCOc1nc(N)c2[nH]c(=O)n(C(CCCCC3CCN(CCC)CC3)C3CCN(CCC)CC3)c2n1.
What is the InChIKey of 6-amino-9-[1,5-bis(1-propylpiperidin-4-yl)pentyl]-2-butoxy-7H-purin-8-one?
The InChIKey is JSPWNIIOUCZBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H53N7O2/c1-4-7-22-39-29-33-27(31)26-28(34-29)37(30(38)32-26)25(24-14-20-36(17-6-3)21-15-24)11-9-8-10-23-12-18-35(16-5-2)19-13-23/h23-25H,4-22H2,1-3H3,(H,32,38)(H2,31,33,34).
What are the key properties of 6-amino-9-[1,5-bis(1-propylpiperidin-4-yl)pentyl]-2-butoxy-7H-purin-8-one?
6-amino-9-[1,5-bis(1-propylpiperidin-4-yl)pentyl]-2-butoxy-7H-purin-8-one has a molecular weight of 543.80 g/mol, XLogP of 5.23, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-[1,5-bis(1-propylpiperidin-4-yl)pentyl]-2-butoxy-7H-purin-8-one is sourced from PubChem (CID 67184163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).