8-(2-amino-3-pyridinyl)-9-[4-(chloromethyl)phenyl]-1H-purin-6-one

C17H13ClN6O — CID 171495354

IUPAC8-(2-amino-3-pyridinyl)-9-[4-(chloromethyl)phenyl]-1H-purin-6-one
SMILESNc1ncccc1-c1nc2c(=O)[nH]cnc2n1-c1ccc(CCl)cc1
InChIInChI=1S/C17H13ClN6O/c18-8-10-3-5-11(6-4-10)24-15(12-2-1-7-20-14(12)19)23-13-16(24)21-9-22-17(13)25/h1-7,9H,8H2,(H2,19,20)(H,21,22,25)
InChIKeyXVPREEIUWWLROB-UHFFFAOYSA-N
MW352.79 g/mol
LogP2.49
Rot. Bonds3

About 8-(2-amino-3-pyridinyl)-9-[4-(chloromethyl)phenyl]-1H-purin-6-one

8-(2-amino-3-pyridinyl)-9-[4-(chloromethyl)phenyl]-1H-purin-6-one (PubChem CID 171495354) has the molecular formula C17H13ClN6O and a molecular weight of 352.79 g/mol. Its IUPAC name is 8-(2-amino-3-pyridinyl)-9-[4-(chloromethyl)phenyl]-1H-purin-6-one.

Molecular Properties

Compound Name8-(2-amino-3-pyridinyl)-9-[4-(chloromethyl)phenyl]-1H-purin-6-one
PubChem CID171495354
Molecular FormulaC17H13ClN6O
Molecular Weight352.79 g/mol
Exact Mass352.08
IUPAC Name8-(2-amino-3-pyridinyl)-9-[4-(chloromethyl)phenyl]-1H-purin-6-one
SMILESNc1ncccc1-c1nc2c(=O)[nH]cnc2n1-c1ccc(CCl)cc1
InChIInChI=1S/C17H13ClN6O/c18-8-10-3-5-11(6-4-10)24-15(12-2-1-7-20-14(12)19)23-13-16(24)21-9-22-17(13)25/h1-7,9H,8H2,(H2,19,20)(H,21,22,25)
InChIKeyXVPREEIUWWLROB-UHFFFAOYSA-N
XLogP2.49
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.79
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(2-amino-3-pyridinyl)-9-[4-(chloromethyl)phenyl]-1H-purin-6-one?
The IUPAC name of 8-(2-amino-3-pyridinyl)-9-[4-(chloromethyl)phenyl]-1H-purin-6-one (CID 171495354) is 8-(2-amino-3-pyridinyl)-9-[4-(chloromethyl)phenyl]-1H-purin-6-one.
What is the SMILES notation for 8-(2-amino-3-pyridinyl)-9-[4-(chloromethyl)phenyl]-1H-purin-6-one?
The canonical SMILES for 8-(2-amino-3-pyridinyl)-9-[4-(chloromethyl)phenyl]-1H-purin-6-one is Nc1ncccc1-c1nc2c(=O)[nH]cnc2n1-c1ccc(CCl)cc1.
What is the InChIKey of 8-(2-amino-3-pyridinyl)-9-[4-(chloromethyl)phenyl]-1H-purin-6-one?
The InChIKey is XVPREEIUWWLROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN6O/c18-8-10-3-5-11(6-4-10)24-15(12-2-1-7-20-14(12)19)23-13-16(24)21-9-22-17(13)25/h1-7,9H,8H2,(H2,19,20)(H,21,22,25).
What are the key properties of 8-(2-amino-3-pyridinyl)-9-[4-(chloromethyl)phenyl]-1H-purin-6-one?
8-(2-amino-3-pyridinyl)-9-[4-(chloromethyl)phenyl]-1H-purin-6-one has a molecular weight of 352.79 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-amino-3-pyridinyl)-9-[4-(chloromethyl)phenyl]-1H-purin-6-one is sourced from PubChem (CID 171495354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).