6-amino-2-butoxy-9-[(2,6-difluorophenyl)methyl]-7H-purin-8-one

C16H17F2N5O2 — CID 44578773

IUPAC6-amino-2-butoxy-9-[(2,6-difluorophenyl)methyl]-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3c(F)cccc3F)c2n1
InChIInChI=1S/C16H17F2N5O2/c1-2-3-7-25-15-21-13(19)12-14(22-15)23(16(24)20-12)8-9-10(17)5-4-6-11(9)18/h4-6H,2-3,7-8H2,1H3,(H,20,24)(H2,19,21,22)
InChIKeyFFFXNCSCYRJTDZ-UHFFFAOYSA-N
MW349.34 g/mol
LogP2.21
Rot. Bonds6

About 6-amino-2-butoxy-9-[(2,6-difluorophenyl)methyl]-7H-purin-8-one

6-amino-2-butoxy-9-[(2,6-difluorophenyl)methyl]-7H-purin-8-one (PubChem CID 44578773) has the molecular formula C16H17F2N5O2 and a molecular weight of 349.34 g/mol. Its IUPAC name is 6-amino-2-butoxy-9-[(2,6-difluorophenyl)methyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-butoxy-9-[(2,6-difluorophenyl)methyl]-7H-purin-8-one
PubChem CID44578773
Molecular FormulaC16H17F2N5O2
Molecular Weight349.34 g/mol
Exact Mass349.14
IUPAC Name6-amino-2-butoxy-9-[(2,6-difluorophenyl)methyl]-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3c(F)cccc3F)c2n1
InChIInChI=1S/C16H17F2N5O2/c1-2-3-7-25-15-21-13(19)12-14(22-15)23(16(24)20-12)8-9-10(17)5-4-6-11(9)18/h4-6H,2-3,7-8H2,1H3,(H,20,24)(H2,19,21,22)
InChIKeyFFFXNCSCYRJTDZ-UHFFFAOYSA-N
XLogP2.21
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-amino-2-butoxy-9-[(2,6-difluorophenyl)methyl]-7H-purin-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Vesatolimod
CID 46241268
9-Benzyl-2-butoxy-8-hydroxyadenine
CID 9818270
9-Benzyl-8-hydroxy-2-(2-methoxyethoxy)adenine
CID 10018576
Rescovitine
CID 46881287
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-ethylsulfanyl-7H-purin-8-one
CID 9796392
6-amino-9-benzyl-2-(pentylamino)-7H-purin-8-one
CID 9797417
6-amino-9-benzyl-2-butylsulfanyl-7H-purin-8-one
CID 9797553
6-amino-9-benzyl-2-methyl-7H-purin-8-one
CID 9816506

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-butoxy-9-[(2,6-difluorophenyl)methyl]-7H-purin-8-one?
The IUPAC name of 6-amino-2-butoxy-9-[(2,6-difluorophenyl)methyl]-7H-purin-8-one (CID 44578773) is 6-amino-2-butoxy-9-[(2,6-difluorophenyl)methyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-butoxy-9-[(2,6-difluorophenyl)methyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-2-butoxy-9-[(2,6-difluorophenyl)methyl]-7H-purin-8-one is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3c(F)cccc3F)c2n1.
What is the InChIKey of 6-amino-2-butoxy-9-[(2,6-difluorophenyl)methyl]-7H-purin-8-one?
The InChIKey is FFFXNCSCYRJTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N5O2/c1-2-3-7-25-15-21-13(19)12-14(22-15)23(16(24)20-12)8-9-10(17)5-4-6-11(9)18/h4-6H,2-3,7-8H2,1H3,(H,20,24)(H2,19,21,22).
What are the key properties of 6-amino-2-butoxy-9-[(2,6-difluorophenyl)methyl]-7H-purin-8-one?
6-amino-2-butoxy-9-[(2,6-difluorophenyl)methyl]-7H-purin-8-one has a molecular weight of 349.34 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-butoxy-9-[(2,6-difluorophenyl)methyl]-7H-purin-8-one is sourced from PubChem (CID 44578773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).