2-butoxy-6-(methylamino)-9-(2-piperidin-4-ylethyl)-7H-purin-8-one

C17H28N6O2 — CID 129302037

IUPAC2-butoxy-6-(methylamino)-9-(2-piperidin-4-ylethyl)-7H-purin-8-one
SMILESCCCCOc1nc(NC)c2[nH]c(=O)n(CCC3CCNCC3)c2n1
InChIInChI=1S/C17H28N6O2/c1-3-4-11-25-16-21-14(18-2)13-15(22-16)23(17(24)20-13)10-7-12-5-8-19-9-6-12/h12,19H,3-11H2,1-2H3,(H,20,24)(H,18,21,22)
InChIKeyOTCJJRDNUZXBNR-UHFFFAOYSA-N
MW348.45 g/mol
LogP1.73
Rot. Bonds8

About 2-butoxy-6-(methylamino)-9-(2-piperidin-4-ylethyl)-7H-purin-8-one

2-butoxy-6-(methylamino)-9-(2-piperidin-4-ylethyl)-7H-purin-8-one (PubChem CID 129302037) has the molecular formula C17H28N6O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 2-butoxy-6-(methylamino)-9-(2-piperidin-4-ylethyl)-7H-purin-8-one.

Molecular Properties

Compound Name2-butoxy-6-(methylamino)-9-(2-piperidin-4-ylethyl)-7H-purin-8-one
PubChem CID129302037
Molecular FormulaC17H28N6O2
Molecular Weight348.45 g/mol
Exact Mass348.23
IUPAC Name2-butoxy-6-(methylamino)-9-(2-piperidin-4-ylethyl)-7H-purin-8-one
SMILESCCCCOc1nc(NC)c2[nH]c(=O)n(CCC3CCNCC3)c2n1
InChIInChI=1S/C17H28N6O2/c1-3-4-11-25-16-21-14(18-2)13-15(22-16)23(17(24)20-13)10-7-12-5-8-19-9-6-12/h12,19H,3-11H2,1-2H3,(H,20,24)(H,18,21,22)
InChIKeyOTCJJRDNUZXBNR-UHFFFAOYSA-N
XLogP1.73
TPSA96.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 51.73
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

6-amino-2-butoxy-9-(4-piperidin-4-ylbutyl)-7H-purin-8-one
CID 67181623
6-amino-2-(2-methoxyethoxy)-9-(2-piperidin-4-ylethyl)-7H-purin-8-one
CID 143428583
6-amino-2-butoxy-9-(piperidin-4-ylmethyl)-7H-purin-8-one;hydrochloride
CID 67607123
6-amino-2-butoxy-9-[2-[1-(2-cyclohexylethyl)piperidin-3-yl]ethyl]-7H-purin-8-one
CID 67233837
6-amino-2-butoxy-9-[3-(1-butylpiperidin-4-yl)propyl]-7H-purin-8-one
CID 67233137
6-amino-2-butoxy-9-[4-(methylamino)butyl]-7H-purin-8-one
CID 143113056
3-[1-[2-(2-butoxy-6-methyl-8-oxo-7H-purin-9-yl)ethyl]piperidin-4-yl]propanoic acid
CID 169281146
N-(9-benzyl-2-butoxy-8-oxo-7H-purin-6-yl)acetamide
CID 59601754
2-butoxy-6-methyl-9-[4-(1-propylpiperidin-3-yl)butyl]-7H-purin-8-one
CID 163581658
6-amino-2-butoxy-9-[3-(2,2-dimethyloxan-4-yl)propyl]-7H-purin-8-one
CID 25026555
tert-butyl N-[2-[1-[[4-[[2-butoxy-6-(butoxycarbonylamino)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]piperidin-4-yl]ethyl]carbamate
CID 162737130
6-amino-2-butoxy-9-[4-[1-(cyclopentylmethyl)piperidin-3-yl]butyl]-7H-purin-8-one
CID 67183581

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-6-(methylamino)-9-(2-piperidin-4-ylethyl)-7H-purin-8-one?
The IUPAC name of 2-butoxy-6-(methylamino)-9-(2-piperidin-4-ylethyl)-7H-purin-8-one (CID 129302037) is 2-butoxy-6-(methylamino)-9-(2-piperidin-4-ylethyl)-7H-purin-8-one.
What is the SMILES notation for 2-butoxy-6-(methylamino)-9-(2-piperidin-4-ylethyl)-7H-purin-8-one?
The canonical SMILES for 2-butoxy-6-(methylamino)-9-(2-piperidin-4-ylethyl)-7H-purin-8-one is CCCCOc1nc(NC)c2[nH]c(=O)n(CCC3CCNCC3)c2n1.
What is the InChIKey of 2-butoxy-6-(methylamino)-9-(2-piperidin-4-ylethyl)-7H-purin-8-one?
The InChIKey is OTCJJRDNUZXBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O2/c1-3-4-11-25-16-21-14(18-2)13-15(22-16)23(17(24)20-13)10-7-12-5-8-19-9-6-12/h12,19H,3-11H2,1-2H3,(H,20,24)(H,18,21,22).
What are the key properties of 2-butoxy-6-(methylamino)-9-(2-piperidin-4-ylethyl)-7H-purin-8-one?
2-butoxy-6-(methylamino)-9-(2-piperidin-4-ylethyl)-7H-purin-8-one has a molecular weight of 348.45 g/mol, XLogP of 1.73, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-6-(methylamino)-9-(2-piperidin-4-ylethyl)-7H-purin-8-one is sourced from PubChem (CID 129302037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).