2,6-diamino-9-[(6-chloro-3-pyridinyl)methyl]-7H-purin-8-one

C11H10ClN7O — CID 174423329

IUPAC2,6-diamino-9-[(6-chloro-3-pyridinyl)methyl]-7H-purin-8-one
SMILESNc1nc(N)c2[nH]c(=O)n(Cc3ccc(Cl)nc3)c2n1
InChIInChI=1S/C11H10ClN7O/c12-6-2-1-5(3-15-6)4-19-9-7(16-11(19)20)8(13)17-10(14)18-9/h1-3H,4H2,(H,16,20)(H4,13,14,17,18)
InChIKeyOPXGCCUPFRGSMQ-UHFFFAOYSA-N
MW291.70 g/mol
LogP0.38
Rot. Bonds2

About 2,6-diamino-9-[(6-chloro-3-pyridinyl)methyl]-7H-purin-8-one

2,6-diamino-9-[(6-chloro-3-pyridinyl)methyl]-7H-purin-8-one (PubChem CID 174423329) has the molecular formula C11H10ClN7O and a molecular weight of 291.70 g/mol. Its IUPAC name is 2,6-diamino-9-[(6-chloro-3-pyridinyl)methyl]-7H-purin-8-one.

Molecular Properties

Compound Name2,6-diamino-9-[(6-chloro-3-pyridinyl)methyl]-7H-purin-8-one
PubChem CID174423329
Molecular FormulaC11H10ClN7O
Molecular Weight291.70 g/mol
Exact Mass291.06
IUPAC Name2,6-diamino-9-[(6-chloro-3-pyridinyl)methyl]-7H-purin-8-one
SMILESNc1nc(N)c2[nH]c(=O)n(Cc3ccc(Cl)nc3)c2n1
InChIInChI=1S/C11H10ClN7O/c12-6-2-1-5(3-15-6)4-19-9-7(16-11(19)20)8(13)17-10(14)18-9/h1-3H,4H2,(H,16,20)(H4,13,14,17,18)
InChIKeyOPXGCCUPFRGSMQ-UHFFFAOYSA-N
XLogP0.38
TPSA128.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.70
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

6-amino-9-[(6-chloro-3-pyridinyl)methyl]-2-dimethylphosphoryl-7H-purin-8-one
CID 170722671
2-amino-6-chloro-9-[(3,4-dichlorophenyl)methyl]-7H-purin-8-one
CID 162767090
6-amino-9-[(6-ethyl-3-pyridinyl)methyl]-2-methyl-7H-purin-8-one
CID 159958552
2-amino-6-chloro-9-[(3-chloro-4-fluorophenyl)methyl]-7H-purin-8-one
CID 162767091
6-amino-9-[(6-methyl-3-pyridinyl)methyl]-2-propylsulfanyl-7H-purin-8-one
CID 122671882
6-amino-9-[[4-(chloromethyl)phenyl]methyl]-2-ethoxy-7H-purin-8-one;hydrochloride
CID 66921112
6-amino-2-methyl-9-[[6-(propylaminomethyl)-3-pyridinyl]methyl]-7H-purin-8-one
CID 159583005
6-amino-9-[[4-(diethylaminomethyl)phenyl]methyl]-2-ethoxy-7H-purin-8-one
CID 25071771
6-amino-2-(3-chloropropylsulfanyl)-9-[(4-fluorophenyl)methyl]-7H-purin-8-one
CID 134469223
2-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)oxy]acetic acid
CID 59382538
methyl 3-[6-amino-9-[(6-methyl-3-pyridinyl)methyl]-8-oxo-7H-purin-2-yl]propanoate;hydrochloride
CID 172861753
6-amino-2-(3-chloropropylsulfinyl)-9-[(4-methylphenyl)methyl]-7H-purin-8-one
CID 134469160

Frequently Asked Questions

What is the IUPAC name of 2,6-diamino-9-[(6-chloro-3-pyridinyl)methyl]-7H-purin-8-one?
The IUPAC name of 2,6-diamino-9-[(6-chloro-3-pyridinyl)methyl]-7H-purin-8-one (CID 174423329) is 2,6-diamino-9-[(6-chloro-3-pyridinyl)methyl]-7H-purin-8-one.
What is the SMILES notation for 2,6-diamino-9-[(6-chloro-3-pyridinyl)methyl]-7H-purin-8-one?
The canonical SMILES for 2,6-diamino-9-[(6-chloro-3-pyridinyl)methyl]-7H-purin-8-one is Nc1nc(N)c2[nH]c(=O)n(Cc3ccc(Cl)nc3)c2n1.
What is the InChIKey of 2,6-diamino-9-[(6-chloro-3-pyridinyl)methyl]-7H-purin-8-one?
The InChIKey is OPXGCCUPFRGSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN7O/c12-6-2-1-5(3-15-6)4-19-9-7(16-11(19)20)8(13)17-10(14)18-9/h1-3H,4H2,(H,16,20)(H4,13,14,17,18).
What are the key properties of 2,6-diamino-9-[(6-chloro-3-pyridinyl)methyl]-7H-purin-8-one?
2,6-diamino-9-[(6-chloro-3-pyridinyl)methyl]-7H-purin-8-one has a molecular weight of 291.70 g/mol, XLogP of 0.38, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diamino-9-[(6-chloro-3-pyridinyl)methyl]-7H-purin-8-one is sourced from PubChem (CID 174423329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).