6-amino-2-butoxy-9-[4-[methyl(2-phenoxyethyl)amino]-1-piperidin-4-ylbutyl]-7H-purin-8-one

C27H41N7O3 — CID 67445495

IUPAC6-amino-2-butoxy-9-[4-[methyl(2-phenoxyethyl)amino]-1-piperidin-4-ylbutyl]-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(C(CCCN(C)CCOc3ccccc3)C3CCNCC3)c2n1
InChIInChI=1S/C27H41N7O3/c1-3-4-18-37-26-31-24(28)23-25(32-26)34(27(35)30-23)22(20-12-14-29-15-13-20)11-8-16-33(2)17-19-36-21-9-6-5-7-10-21/h5-7,9-10,20,22,29H,3-4,8,11-19H2,1-2H3,(H,30,35)(H2,28,31,32)
InChIKeyXKLVGRXWZDTGCY-UHFFFAOYSA-N
MW511.67 g/mol
LogP3.21
Rot. Bonds14

About 6-amino-2-butoxy-9-[4-[methyl(2-phenoxyethyl)amino]-1-piperidin-4-ylbutyl]-7H-purin-8-one

6-amino-2-butoxy-9-[4-[methyl(2-phenoxyethyl)amino]-1-piperidin-4-ylbutyl]-7H-purin-8-one (PubChem CID 67445495) has the molecular formula C27H41N7O3 and a molecular weight of 511.67 g/mol. Its IUPAC name is 6-amino-2-butoxy-9-[4-[methyl(2-phenoxyethyl)amino]-1-piperidin-4-ylbutyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-butoxy-9-[4-[methyl(2-phenoxyethyl)amino]-1-piperidin-4-ylbutyl]-7H-purin-8-one
PubChem CID67445495
Molecular FormulaC27H41N7O3
Molecular Weight511.67 g/mol
Exact Mass511.33
IUPAC Name6-amino-2-butoxy-9-[4-[methyl(2-phenoxyethyl)amino]-1-piperidin-4-ylbutyl]-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(C(CCCN(C)CCOc3ccccc3)C3CCNCC3)c2n1
InChIInChI=1S/C27H41N7O3/c1-3-4-18-37-26-31-24(28)23-25(32-26)34(27(35)30-23)22(20-12-14-29-15-13-20)11-8-16-33(2)17-19-36-21-9-6-5-7-10-21/h5-7,9-10,20,22,29H,3-4,8,11-19H2,1-2H3,(H,30,35)(H2,28,31,32)
InChIKeyXKLVGRXWZDTGCY-UHFFFAOYSA-N
XLogP3.21
TPSA123.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.67
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-amino-2-butoxy-9-[4-[methyl(2-phenoxyethyl)amino]-1-piperidin-4-ylbutyl]-7H-purin-8-one with MolForge

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Launch Full Analysis

Related Compounds

6-amino-9-[1,5-bis(1-propylpiperidin-4-yl)pentyl]-2-butoxy-7H-purin-8-one
CID 67184163
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-9-[[1-[3-[benzyl(methyl)amino]propyl]piperidin-4-yl]methyl]-2-butoxy-7H-purin-8-one
CID 59288027
2-butoxy-9-[1,2-di(piperidin-4-yl)ethyl]purin-6-amine
CID 67184215
6-amino-2-butoxy-9-(naphthalen-2-ylmethyl)-7H-purin-8-one
CID 22928916
2-[3-[[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl]-N-piperidin-4-ylanilino]methyl]phenyl]acetic acid
CID 69136397
6-amino-9-[[4-[[4-(4-aminophenyl)piperidin-1-yl]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one;4-piperidin-4-ylaniline
CID 165101084
2-[3-[[2-[4-[1-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl]piperidin-1-yl]acetyl]amino]phenyl]acetic acid
CID 69100042
6-amino-2-butoxy-9-[3-(1-butylpiperidin-4-yl)propyl]-7H-purin-8-one
CID 67233137
6-amino-2-butoxy-9-[[3-[3-(methylaminomethyl)phenoxy]phenyl]methyl]-7H-purin-8-one
CID 154702443
2-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethoxy]benzoic acid
CID 58942868

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-butoxy-9-[4-[methyl(2-phenoxyethyl)amino]-1-piperidin-4-ylbutyl]-7H-purin-8-one?
The IUPAC name of 6-amino-2-butoxy-9-[4-[methyl(2-phenoxyethyl)amino]-1-piperidin-4-ylbutyl]-7H-purin-8-one (CID 67445495) is 6-amino-2-butoxy-9-[4-[methyl(2-phenoxyethyl)amino]-1-piperidin-4-ylbutyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-butoxy-9-[4-[methyl(2-phenoxyethyl)amino]-1-piperidin-4-ylbutyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-2-butoxy-9-[4-[methyl(2-phenoxyethyl)amino]-1-piperidin-4-ylbutyl]-7H-purin-8-one is CCCCOc1nc(N)c2[nH]c(=O)n(C(CCCN(C)CCOc3ccccc3)C3CCNCC3)c2n1.
What is the InChIKey of 6-amino-2-butoxy-9-[4-[methyl(2-phenoxyethyl)amino]-1-piperidin-4-ylbutyl]-7H-purin-8-one?
The InChIKey is XKLVGRXWZDTGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N7O3/c1-3-4-18-37-26-31-24(28)23-25(32-26)34(27(35)30-23)22(20-12-14-29-15-13-20)11-8-16-33(2)17-19-36-21-9-6-5-7-10-21/h5-7,9-10,20,22,29H,3-4,8,11-19H2,1-2H3,(H,30,35)(H2,28,31,32).
What are the key properties of 6-amino-2-butoxy-9-[4-[methyl(2-phenoxyethyl)amino]-1-piperidin-4-ylbutyl]-7H-purin-8-one?
6-amino-2-butoxy-9-[4-[methyl(2-phenoxyethyl)amino]-1-piperidin-4-ylbutyl]-7H-purin-8-one has a molecular weight of 511.67 g/mol, XLogP of 3.21, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-butoxy-9-[4-[methyl(2-phenoxyethyl)amino]-1-piperidin-4-ylbutyl]-7H-purin-8-one is sourced from PubChem (CID 67445495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).