2-amino-6-chloro-9-[(5-chloro-2-fluorophenyl)methyl]-7H-purin-8-one

C12H8Cl2FN5O — CID 162767116

IUPAC2-amino-6-chloro-9-[(5-chloro-2-fluorophenyl)methyl]-7H-purin-8-one
SMILESNc1nc(Cl)c2[nH]c(=O)n(Cc3cc(Cl)ccc3F)c2n1
InChIInChI=1S/C12H8Cl2FN5O/c13-6-1-2-7(15)5(3-6)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)
InChIKeyRHNYJXGPWUBBAR-UHFFFAOYSA-N
MW328.13 g/mol
LogP2.20
Rot. Bonds2

About 2-amino-6-chloro-9-[(5-chloro-2-fluorophenyl)methyl]-7H-purin-8-one

2-amino-6-chloro-9-[(5-chloro-2-fluorophenyl)methyl]-7H-purin-8-one (PubChem CID 162767116) has the molecular formula C12H8Cl2FN5O and a molecular weight of 328.13 g/mol. Its IUPAC name is 2-amino-6-chloro-9-[(5-chloro-2-fluorophenyl)methyl]-7H-purin-8-one.

Molecular Properties

Compound Name2-amino-6-chloro-9-[(5-chloro-2-fluorophenyl)methyl]-7H-purin-8-one
PubChem CID162767116
Molecular FormulaC12H8Cl2FN5O
Molecular Weight328.13 g/mol
Exact Mass327.01
IUPAC Name2-amino-6-chloro-9-[(5-chloro-2-fluorophenyl)methyl]-7H-purin-8-one
SMILESNc1nc(Cl)c2[nH]c(=O)n(Cc3cc(Cl)ccc3F)c2n1
InChIInChI=1S/C12H8Cl2FN5O/c13-6-1-2-7(15)5(3-6)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)
InChIKeyRHNYJXGPWUBBAR-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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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-chloro-9-[(5-chloro-2-fluorophenyl)methyl]-7H-purin-8-one?
The IUPAC name of 2-amino-6-chloro-9-[(5-chloro-2-fluorophenyl)methyl]-7H-purin-8-one (CID 162767116) is 2-amino-6-chloro-9-[(5-chloro-2-fluorophenyl)methyl]-7H-purin-8-one.
What is the SMILES notation for 2-amino-6-chloro-9-[(5-chloro-2-fluorophenyl)methyl]-7H-purin-8-one?
The canonical SMILES for 2-amino-6-chloro-9-[(5-chloro-2-fluorophenyl)methyl]-7H-purin-8-one is Nc1nc(Cl)c2[nH]c(=O)n(Cc3cc(Cl)ccc3F)c2n1.
What is the InChIKey of 2-amino-6-chloro-9-[(5-chloro-2-fluorophenyl)methyl]-7H-purin-8-one?
The InChIKey is RHNYJXGPWUBBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2FN5O/c13-6-1-2-7(15)5(3-6)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-[(5-chloro-2-fluorophenyl)methyl]-7H-purin-8-one?
2-amino-6-chloro-9-[(5-chloro-2-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-[(5-chloro-2-fluorophenyl)methyl]-7H-purin-8-one is sourced from PubChem (CID 162767116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).