2-amino-6-chloro-9-[(2-fluoro-4-methylphenyl)methyl]-7H-purin-8-one

C13H11ClFN5O — CID 162767127

IUPAC2-amino-6-chloro-9-[(2-fluoro-4-methylphenyl)methyl]-7H-purin-8-one
SMILESCc1ccc(Cn2c(=O)[nH]c3c(Cl)nc(N)nc32)c(F)c1
InChIInChI=1S/C13H11ClFN5O/c1-6-2-3-7(8(15)4-6)5-20-11-9(17-13(20)21)10(14)18-12(16)19-11/h2-4H,5H2,1H3,(H,17,21)(H2,16,18,19)
InChIKeyHVPWZMMRXNRODN-UHFFFAOYSA-N
MW307.72 g/mol
LogP1.85
Rot. Bonds2

About 2-amino-6-chloro-9-[(2-fluoro-4-methylphenyl)methyl]-7H-purin-8-one

2-amino-6-chloro-9-[(2-fluoro-4-methylphenyl)methyl]-7H-purin-8-one (PubChem CID 162767127) has the molecular formula C13H11ClFN5O and a molecular weight of 307.72 g/mol. Its IUPAC name is 2-amino-6-chloro-9-[(2-fluoro-4-methylphenyl)methyl]-7H-purin-8-one.

Molecular Properties

Compound Name2-amino-6-chloro-9-[(2-fluoro-4-methylphenyl)methyl]-7H-purin-8-one
PubChem CID162767127
Molecular FormulaC13H11ClFN5O
Molecular Weight307.72 g/mol
Exact Mass307.06
IUPAC Name2-amino-6-chloro-9-[(2-fluoro-4-methylphenyl)methyl]-7H-purin-8-one
SMILESCc1ccc(Cn2c(=O)[nH]c3c(Cl)nc(N)nc32)c(F)c1
InChIInChI=1S/C13H11ClFN5O/c1-6-2-3-7(8(15)4-6)5-20-11-9(17-13(20)21)10(14)18-12(16)19-11/h2-4H,5H2,1H3,(H,17,21)(H2,16,18,19)
InChIKeyHVPWZMMRXNRODN-UHFFFAOYSA-N
XLogP1.85
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.72
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-amino-6-chloro-9-[(2-fluoro-4-methylphenyl)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

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
2-Azanyl-9-[(4-bromanyl-2-fluoranyl-phenyl)methyl]-6-chloranyl-purin-8-ol
CID 155920144
6-amino-9-benzyl-2-methyl-7H-purin-8-one
CID 9816506
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-8-hydroxy-2-methoxypurine
CID 9838330
8H-Purin-8-one, 6-amino-7,9-dihydro-9-(phenylmethyl)-2-(propylthio)-
CID 9839887
6-Amino-9-benzyl-8-hydroxy-2-pentoxypurine
CID 9862192
6-amino-9-benzyl-2-(methylamino)-7H-purin-8-one
CID 9881888
6-amino-9-benzyl-2-methylsulfanyl-7H-purin-8-one
CID 9882377

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-chloro-9-[(2-fluoro-4-methylphenyl)methyl]-7H-purin-8-one?
The IUPAC name of 2-amino-6-chloro-9-[(2-fluoro-4-methylphenyl)methyl]-7H-purin-8-one (CID 162767127) is 2-amino-6-chloro-9-[(2-fluoro-4-methylphenyl)methyl]-7H-purin-8-one.
What is the SMILES notation for 2-amino-6-chloro-9-[(2-fluoro-4-methylphenyl)methyl]-7H-purin-8-one?
The canonical SMILES for 2-amino-6-chloro-9-[(2-fluoro-4-methylphenyl)methyl]-7H-purin-8-one is Cc1ccc(Cn2c(=O)[nH]c3c(Cl)nc(N)nc32)c(F)c1.
What is the InChIKey of 2-amino-6-chloro-9-[(2-fluoro-4-methylphenyl)methyl]-7H-purin-8-one?
The InChIKey is HVPWZMMRXNRODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFN5O/c1-6-2-3-7(8(15)4-6)5-20-11-9(17-13(20)21)10(14)18-12(16)19-11/h2-4H,5H2,1H3,(H,17,21)(H2,16,18,19).
What are the key properties of 2-amino-6-chloro-9-[(2-fluoro-4-methylphenyl)methyl]-7H-purin-8-one?
2-amino-6-chloro-9-[(2-fluoro-4-methylphenyl)methyl]-7H-purin-8-one has a molecular weight of 307.72 g/mol, XLogP of 1.85, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-chloro-9-[(2-fluoro-4-methylphenyl)methyl]-7H-purin-8-one is sourced from PubChem (CID 162767127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).