2-butoxy-9-[[4-(1-propan-2-ylpiperidin-4-yl)phenyl]methyl]-7H-purin-8-one

C24H33N5O2 — CID 178100104

IUPAC2-butoxy-9-[[4-(1-propan-2-ylpiperidin-4-yl)phenyl]methyl]-7H-purin-8-one
SMILESCCCCOc1ncc2[nH]c(=O)n(Cc3ccc(C4CCN(C(C)C)CC4)cc3)c2n1
InChIInChI=1S/C24H33N5O2/c1-4-5-14-31-23-25-15-21-22(27-23)29(24(30)26-21)16-18-6-8-19(9-7-18)20-10-12-28(13-11-20)17(2)3/h6-9,15,17,20H,4-5,10-14,16H2,1-3H3,(H,26,30)
InChIKeyLSXXONQJVOLAEA-UHFFFAOYSA-N
MW423.56 g/mol
LogP3.93
Rot. Bonds8

About 2-butoxy-9-[[4-(1-propan-2-ylpiperidin-4-yl)phenyl]methyl]-7H-purin-8-one

2-butoxy-9-[[4-(1-propan-2-ylpiperidin-4-yl)phenyl]methyl]-7H-purin-8-one (PubChem CID 178100104) has the molecular formula C24H33N5O2 and a molecular weight of 423.56 g/mol. Its IUPAC name is 2-butoxy-9-[[4-(1-propan-2-ylpiperidin-4-yl)phenyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name2-butoxy-9-[[4-(1-propan-2-ylpiperidin-4-yl)phenyl]methyl]-7H-purin-8-one
PubChem CID178100104
Molecular FormulaC24H33N5O2
Molecular Weight423.56 g/mol
Exact Mass423.26
IUPAC Name2-butoxy-9-[[4-(1-propan-2-ylpiperidin-4-yl)phenyl]methyl]-7H-purin-8-one
SMILESCCCCOc1ncc2[nH]c(=O)n(Cc3ccc(C4CCN(C(C)C)CC4)cc3)c2n1
InChIInChI=1S/C24H33N5O2/c1-4-5-14-31-23-25-15-21-22(27-23)29(24(30)26-21)16-18-6-8-19(9-7-18)20-10-12-28(13-11-20)17(2)3/h6-9,15,17,20H,4-5,10-14,16H2,1-3H3,(H,26,30)
InChIKeyLSXXONQJVOLAEA-UHFFFAOYSA-N
XLogP3.93
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-butoxy-9-[[4-(1-propan-2-ylpiperidin-4-yl)phenyl]methyl]-7H-purin-8-one?
The IUPAC name of 2-butoxy-9-[[4-(1-propan-2-ylpiperidin-4-yl)phenyl]methyl]-7H-purin-8-one (CID 178100104) is 2-butoxy-9-[[4-(1-propan-2-ylpiperidin-4-yl)phenyl]methyl]-7H-purin-8-one.
What is the SMILES notation for 2-butoxy-9-[[4-(1-propan-2-ylpiperidin-4-yl)phenyl]methyl]-7H-purin-8-one?
The canonical SMILES for 2-butoxy-9-[[4-(1-propan-2-ylpiperidin-4-yl)phenyl]methyl]-7H-purin-8-one is CCCCOc1ncc2[nH]c(=O)n(Cc3ccc(C4CCN(C(C)C)CC4)cc3)c2n1.
What is the InChIKey of 2-butoxy-9-[[4-(1-propan-2-ylpiperidin-4-yl)phenyl]methyl]-7H-purin-8-one?
The InChIKey is LSXXONQJVOLAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O2/c1-4-5-14-31-23-25-15-21-22(27-23)29(24(30)26-21)16-18-6-8-19(9-7-18)20-10-12-28(13-11-20)17(2)3/h6-9,15,17,20H,4-5,10-14,16H2,1-3H3,(H,26,30).
What are the key properties of 2-butoxy-9-[[4-(1-propan-2-ylpiperidin-4-yl)phenyl]methyl]-7H-purin-8-one?
2-butoxy-9-[[4-(1-propan-2-ylpiperidin-4-yl)phenyl]methyl]-7H-purin-8-one has a molecular weight of 423.56 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-9-[[4-(1-propan-2-ylpiperidin-4-yl)phenyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 178100104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).