6-amino-2-butoxy-9-[[3-[(4-fluoropiperidin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one

C22H29FN6O2 — CID 25169974

IUPAC6-amino-2-butoxy-9-[[3-[(4-fluoropiperidin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CN4CCC(F)CC4)c3)c2n1
InChIInChI=1S/C22H29FN6O2/c1-2-3-11-31-21-26-19(24)18-20(27-21)29(22(30)25-18)14-16-6-4-5-15(12-16)13-28-9-7-17(23)8-10-28/h4-6,12,17H,2-3,7-11,13-14H2,1H3,(H,25,30)(H2,24,26,27)
InChIKeyQOSRNDXDMBSKEO-UHFFFAOYSA-N
MW428.51 g/mol
LogP2.86
Rot. Bonds8

About 6-amino-2-butoxy-9-[[3-[(4-fluoropiperidin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one

6-amino-2-butoxy-9-[[3-[(4-fluoropiperidin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one (PubChem CID 25169974) has the molecular formula C22H29FN6O2 and a molecular weight of 428.51 g/mol. Its IUPAC name is 6-amino-2-butoxy-9-[[3-[(4-fluoropiperidin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-butoxy-9-[[3-[(4-fluoropiperidin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one
PubChem CID25169974
Molecular FormulaC22H29FN6O2
Molecular Weight428.51 g/mol
Exact Mass428.23
IUPAC Name6-amino-2-butoxy-9-[[3-[(4-fluoropiperidin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CN4CCC(F)CC4)c3)c2n1
InChIInChI=1S/C22H29FN6O2/c1-2-3-11-31-21-26-19(24)18-20(27-21)29(22(30)25-18)14-16-6-4-5-15(12-16)13-28-9-7-17(23)8-10-28/h4-6,12,17H,2-3,7-11,13-14H2,1H3,(H,25,30)(H2,24,26,27)
InChIKeyQOSRNDXDMBSKEO-UHFFFAOYSA-N
XLogP2.86
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Vesatolimod
CID 46241268
Azd-8848
CID 11592228
9-Benzyl-2-butoxy-8-hydroxyadenine
CID 9818270
9-Benzyl-8-hydroxy-2-(2-methoxyethoxy)adenine
CID 10018576
2-(2-Methoxyethoxy)-6-(Methylamino)-9-(Phenylmethyl)-7h-Purin-8-One
CID 118704898
6-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one
CID 25169548
4-Amino-2-butoxy-8-[4-(1-pyrrolidinylmethyl)benzyl]-7,8-dihydro-6(5H)-pteridinone
CID 46207830
4-amino-2-butoxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-6,7-dione
CID 46240836
6-amino-9-benzyl-2-(pentylamino)-7H-purin-8-one
CID 9797417
6-amino-9-benzyl-2-methyl-7H-purin-8-one
CID 9816506
6-Amino-9-benzyl-8-hydroxy-2-methoxypurine
CID 9838330
6-Amino-9-benzyl-8-hydroxy-2-pentoxypurine
CID 9862192

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-butoxy-9-[[3-[(4-fluoropiperidin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one?
The IUPAC name of 6-amino-2-butoxy-9-[[3-[(4-fluoropiperidin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one (CID 25169974) is 6-amino-2-butoxy-9-[[3-[(4-fluoropiperidin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-butoxy-9-[[3-[(4-fluoropiperidin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-2-butoxy-9-[[3-[(4-fluoropiperidin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CN4CCC(F)CC4)c3)c2n1.
What is the InChIKey of 6-amino-2-butoxy-9-[[3-[(4-fluoropiperidin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one?
The InChIKey is QOSRNDXDMBSKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN6O2/c1-2-3-11-31-21-26-19(24)18-20(27-21)29(22(30)25-18)14-16-6-4-5-15(12-16)13-28-9-7-17(23)8-10-28/h4-6,12,17H,2-3,7-11,13-14H2,1H3,(H,25,30)(H2,24,26,27).
What are the key properties of 6-amino-2-butoxy-9-[[3-[(4-fluoropiperidin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one?
6-amino-2-butoxy-9-[[3-[(4-fluoropiperidin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one has a molecular weight of 428.51 g/mol, XLogP of 2.86, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-butoxy-9-[[3-[(4-fluoropiperidin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 25169974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).