2-amino-6-chloro-9-[(3-chloro-4-fluorophenyl)methyl]-7H-purin-8-one

C12H8Cl2FN5O — CID 162767091

IUPAC2-amino-6-chloro-9-[(3-chloro-4-fluorophenyl)methyl]-7H-purin-8-one
SMILESNc1nc(Cl)c2[nH]c(=O)n(Cc3ccc(F)c(Cl)c3)c2n1
InChIInChI=1S/C12H8Cl2FN5O/c13-6-3-5(1-2-7(6)15)4-20-10-8(17-12(20)21)9(14)18-11(16)19-10/h1-3H,4H2,(H,17,21)(H2,16,18,19)
InChIKeyJVLVYHXAZQKASV-UHFFFAOYSA-N
MW328.13 g/mol
LogP2.20
Rot. Bonds2

About 2-amino-6-chloro-9-[(3-chloro-4-fluorophenyl)methyl]-7H-purin-8-one

2-amino-6-chloro-9-[(3-chloro-4-fluorophenyl)methyl]-7H-purin-8-one (PubChem CID 162767091) has the molecular formula C12H8Cl2FN5O and a molecular weight of 328.13 g/mol. Its IUPAC name is 2-amino-6-chloro-9-[(3-chloro-4-fluorophenyl)methyl]-7H-purin-8-one.

Molecular Properties

Compound Name2-amino-6-chloro-9-[(3-chloro-4-fluorophenyl)methyl]-7H-purin-8-one
PubChem CID162767091
Molecular FormulaC12H8Cl2FN5O
Molecular Weight328.13 g/mol
Exact Mass327.01
IUPAC Name2-amino-6-chloro-9-[(3-chloro-4-fluorophenyl)methyl]-7H-purin-8-one
SMILESNc1nc(Cl)c2[nH]c(=O)n(Cc3ccc(F)c(Cl)c3)c2n1
InChIInChI=1S/C12H8Cl2FN5O/c13-6-3-5(1-2-7(6)15)4-20-10-8(17-12(20)21)9(14)18-11(16)19-10/h1-3H,4H2,(H,17,21)(H2,16,18,19)
InChIKeyJVLVYHXAZQKASV-UHFFFAOYSA-N
XLogP2.20
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.13
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-6-chloro-9-[(3,4-dichlorophenyl)methyl]-7H-purin-8-one
CID 162767090
2-amino-6-chloro-9-[(3-chloro-4-fluorophenyl)methyl]-7H-purine-8-thione
CID 162767100
2-amino-6-chloro-9-[(3,4-dichlorophenyl)methyl]-7H-purine-8-thione
CID 162767093
2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-7H-purin-8-one
CID 155920144
2,6-diamino-9-[(6-chloro-3-pyridinyl)methyl]-7H-purin-8-one
CID 174423329
6-amino-9-[(4-chloro-3-fluorophenyl)methyl]-2-propylsulfanyl-7H-purin-8-one
CID 122671942
2-amino-6-chloro-9-(2-hydroxyethyl)-7H-purin-8-one
CID 86696631
3-[(3-chloro-4-fluorophenyl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 79289727
CID 89340305
CID 89340305
1-[(3-chloro-4-fluorophenyl)methyl]pyrimidine-2,4-dione
CID 103041458
6-amino-9-[(3,4-dichlorophenyl)methyl]-2-(propylsulfinimidoyl)-7H-purin-8-one
CID 139454761
methyl 5-amino-1-[(3-chloro-4-fluorophenyl)methyl]-2-ethylimidazole-4-carboxylate
CID 103545352

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-chloro-9-[(3-chloro-4-fluorophenyl)methyl]-7H-purin-8-one?
The IUPAC name of 2-amino-6-chloro-9-[(3-chloro-4-fluorophenyl)methyl]-7H-purin-8-one (CID 162767091) is 2-amino-6-chloro-9-[(3-chloro-4-fluorophenyl)methyl]-7H-purin-8-one.
What is the SMILES notation for 2-amino-6-chloro-9-[(3-chloro-4-fluorophenyl)methyl]-7H-purin-8-one?
The canonical SMILES for 2-amino-6-chloro-9-[(3-chloro-4-fluorophenyl)methyl]-7H-purin-8-one is Nc1nc(Cl)c2[nH]c(=O)n(Cc3ccc(F)c(Cl)c3)c2n1.
What is the InChIKey of 2-amino-6-chloro-9-[(3-chloro-4-fluorophenyl)methyl]-7H-purin-8-one?
The InChIKey is JVLVYHXAZQKASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2FN5O/c13-6-3-5(1-2-7(6)15)4-20-10-8(17-12(20)21)9(14)18-11(16)19-10/h1-3H,4H2,(H,17,21)(H2,16,18,19).
What are the key properties of 2-amino-6-chloro-9-[(3-chloro-4-fluorophenyl)methyl]-7H-purin-8-one?
2-amino-6-chloro-9-[(3-chloro-4-fluorophenyl)methyl]-7H-purin-8-one has a molecular weight of 328.13 g/mol, XLogP of 2.20, 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-[(3-chloro-4-fluorophenyl)methyl]-7H-purin-8-one is sourced from PubChem (CID 162767091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).