6-amino-7-benzyl-2-butoxy-9-[(4-piperidin-4-ylpiperidin-1-yl)methyl]purin-8-one

C27H39N7O2 — CID 175438175

IUPAC6-amino-7-benzyl-2-butoxy-9-[(4-piperidin-4-ylpiperidin-1-yl)methyl]purin-8-one
SMILESCCCCOc1nc(N)c2c(n1)n(CN1CCC(C3CCNCC3)CC1)c(=O)n2Cc1ccccc1
InChIInChI=1S/C27H39N7O2/c1-2-3-17-36-26-30-24(28)23-25(31-26)34(27(35)33(23)18-20-7-5-4-6-8-20)19-32-15-11-22(12-16-32)21-9-13-29-14-10-21/h4-8,21-22,29H,2-3,9-19H2,1H3,(H2,28,30,31)
InChIKeyQDUXQTAEMRKGNQ-UHFFFAOYSA-N
MW493.66 g/mol
LogP3.07
Rot. Bonds9

About 6-amino-7-benzyl-2-butoxy-9-[(4-piperidin-4-ylpiperidin-1-yl)methyl]purin-8-one

6-amino-7-benzyl-2-butoxy-9-[(4-piperidin-4-ylpiperidin-1-yl)methyl]purin-8-one (PubChem CID 175438175) has the molecular formula C27H39N7O2 and a molecular weight of 493.66 g/mol. Its IUPAC name is 6-amino-7-benzyl-2-butoxy-9-[(4-piperidin-4-ylpiperidin-1-yl)methyl]purin-8-one.

Molecular Properties

Compound Name6-amino-7-benzyl-2-butoxy-9-[(4-piperidin-4-ylpiperidin-1-yl)methyl]purin-8-one
PubChem CID175438175
Molecular FormulaC27H39N7O2
Molecular Weight493.66 g/mol
Exact Mass493.32
IUPAC Name6-amino-7-benzyl-2-butoxy-9-[(4-piperidin-4-ylpiperidin-1-yl)methyl]purin-8-one
SMILESCCCCOc1nc(N)c2c(n1)n(CN1CCC(C3CCNCC3)CC1)c(=O)n2Cc1ccccc1
InChIInChI=1S/C27H39N7O2/c1-2-3-17-36-26-30-24(28)23-25(31-26)34(27(35)33(23)18-20-7-5-4-6-8-20)19-32-15-11-22(12-16-32)21-9-13-29-14-10-21/h4-8,21-22,29H,2-3,9-19H2,1H3,(H2,28,30,31)
InChIKeyQDUXQTAEMRKGNQ-UHFFFAOYSA-N
XLogP3.07
TPSA103.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.66
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-7-benzyl-2-butoxy-9-[(4-piperidin-4-ylpiperidin-1-yl)methyl]purin-8-one?
The IUPAC name of 6-amino-7-benzyl-2-butoxy-9-[(4-piperidin-4-ylpiperidin-1-yl)methyl]purin-8-one (CID 175438175) is 6-amino-7-benzyl-2-butoxy-9-[(4-piperidin-4-ylpiperidin-1-yl)methyl]purin-8-one.
What is the SMILES notation for 6-amino-7-benzyl-2-butoxy-9-[(4-piperidin-4-ylpiperidin-1-yl)methyl]purin-8-one?
The canonical SMILES for 6-amino-7-benzyl-2-butoxy-9-[(4-piperidin-4-ylpiperidin-1-yl)methyl]purin-8-one is CCCCOc1nc(N)c2c(n1)n(CN1CCC(C3CCNCC3)CC1)c(=O)n2Cc1ccccc1.
What is the InChIKey of 6-amino-7-benzyl-2-butoxy-9-[(4-piperidin-4-ylpiperidin-1-yl)methyl]purin-8-one?
The InChIKey is QDUXQTAEMRKGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N7O2/c1-2-3-17-36-26-30-24(28)23-25(31-26)34(27(35)33(23)18-20-7-5-4-6-8-20)19-32-15-11-22(12-16-32)21-9-13-29-14-10-21/h4-8,21-22,29H,2-3,9-19H2,1H3,(H2,28,30,31).
What are the key properties of 6-amino-7-benzyl-2-butoxy-9-[(4-piperidin-4-ylpiperidin-1-yl)methyl]purin-8-one?
6-amino-7-benzyl-2-butoxy-9-[(4-piperidin-4-ylpiperidin-1-yl)methyl]purin-8-one has a molecular weight of 493.66 g/mol, XLogP of 3.07, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7-benzyl-2-butoxy-9-[(4-piperidin-4-ylpiperidin-1-yl)methyl]purin-8-one is sourced from PubChem (CID 175438175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).