2-butoxy-9-[1,2-di(piperidin-4-yl)ethyl]purin-6-amine

C21H35N7O — CID 67184215

IUPAC2-butoxy-9-[1,2-di(piperidin-4-yl)ethyl]purin-6-amine
SMILESCCCCOc1nc(N)c2ncn(C(CC3CCNCC3)C3CCNCC3)c2n1
InChIInChI=1S/C21H35N7O/c1-2-3-12-29-21-26-19(22)18-20(27-21)28(14-25-18)17(16-6-10-24-11-7-16)13-15-4-8-23-9-5-15/h14-17,23-24H,2-13H2,1H3,(H2,22,26,27)
InChIKeyYQCUGKGVKQPXMH-UHFFFAOYSA-N
MW401.56 g/mol
LogP2.52
Rot. Bonds8

About 2-butoxy-9-[1,2-di(piperidin-4-yl)ethyl]purin-6-amine

2-butoxy-9-[1,2-di(piperidin-4-yl)ethyl]purin-6-amine (PubChem CID 67184215) has the molecular formula C21H35N7O and a molecular weight of 401.56 g/mol. Its IUPAC name is 2-butoxy-9-[1,2-di(piperidin-4-yl)ethyl]purin-6-amine.

Molecular Properties

Compound Name2-butoxy-9-[1,2-di(piperidin-4-yl)ethyl]purin-6-amine
PubChem CID67184215
Molecular FormulaC21H35N7O
Molecular Weight401.56 g/mol
Exact Mass401.29
IUPAC Name2-butoxy-9-[1,2-di(piperidin-4-yl)ethyl]purin-6-amine
SMILESCCCCOc1nc(N)c2ncn(C(CC3CCNCC3)C3CCNCC3)c2n1
InChIInChI=1S/C21H35N7O/c1-2-3-12-29-21-26-19(22)18-20(27-21)28(14-25-18)17(16-6-10-24-11-7-16)13-15-4-8-23-9-5-15/h14-17,23-24H,2-13H2,1H3,(H2,22,26,27)
InChIKeyYQCUGKGVKQPXMH-UHFFFAOYSA-N
XLogP2.52
TPSA102.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 52.52
H-Bond Donors ≤ 53
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-(piperidin-4-ylmethyl)-7H-purin-8-one;hydrochloride
CID 67607123
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
4-amino-2-butoxy-7-(3-piperidin-4-ylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58306265
2-butoxy-8-methoxy-9-(piperidin-3-ylmethyl)purin-6-amine
CID 58306241
8-bromo-2-butoxy-9-(oxan-2-yl)purin-6-amine
CID 23158548
6-amino-9-[1,5-bis(1-propylpiperidin-4-yl)pentyl]-2-butoxy-7H-purin-8-one
CID 67184163
(2R,3R,4S,5R)-2-(6-amino-2-propoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;bicyclo[2.2.1]heptane
CID 121486738
2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine
CID 58445265
2-(2-phenylethoxy)-9-(1-pyridin-4-ylpropyl)purin-6-amine
CID 18440384
2-butoxy-6-(methylamino)-9-(2-piperidin-4-ylethyl)-7H-purin-8-one
CID 129302037
2-butoxy-9-[2-[4-(2-chloroethyl)phenoxy]ethyl]purin-6-amine
CID 23158497

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-9-[1,2-di(piperidin-4-yl)ethyl]purin-6-amine?
The IUPAC name of 2-butoxy-9-[1,2-di(piperidin-4-yl)ethyl]purin-6-amine (CID 67184215) is 2-butoxy-9-[1,2-di(piperidin-4-yl)ethyl]purin-6-amine.
What is the SMILES notation for 2-butoxy-9-[1,2-di(piperidin-4-yl)ethyl]purin-6-amine?
The canonical SMILES for 2-butoxy-9-[1,2-di(piperidin-4-yl)ethyl]purin-6-amine is CCCCOc1nc(N)c2ncn(C(CC3CCNCC3)C3CCNCC3)c2n1.
What is the InChIKey of 2-butoxy-9-[1,2-di(piperidin-4-yl)ethyl]purin-6-amine?
The InChIKey is YQCUGKGVKQPXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N7O/c1-2-3-12-29-21-26-19(22)18-20(27-21)28(14-25-18)17(16-6-10-24-11-7-16)13-15-4-8-23-9-5-15/h14-17,23-24H,2-13H2,1H3,(H2,22,26,27).
What are the key properties of 2-butoxy-9-[1,2-di(piperidin-4-yl)ethyl]purin-6-amine?
2-butoxy-9-[1,2-di(piperidin-4-yl)ethyl]purin-6-amine has a molecular weight of 401.56 g/mol, XLogP of 2.52, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-9-[1,2-di(piperidin-4-yl)ethyl]purin-6-amine is sourced from PubChem (CID 67184215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).