2-(3-aminopropylamino)-9-(3-chlorophenyl)-7H-purin-8-one

C14H15ClN6O — CID 59705278

IUPAC2-(3-aminopropylamino)-9-(3-chlorophenyl)-7H-purin-8-one
SMILESNCCCNc1ncc2[nH]c(=O)n(-c3cccc(Cl)c3)c2n1
InChIInChI=1S/C14H15ClN6O/c15-9-3-1-4-10(7-9)21-12-11(19-14(21)22)8-18-13(20-12)17-6-2-5-16/h1,3-4,7-8H,2,5-6,16H2,(H,19,22)(H,17,18,20)
InChIKeyHSSAPUSGKSLFLN-UHFFFAOYSA-N
MW318.77 g/mol
LogP1.52
Rot. Bonds5

About 2-(3-aminopropylamino)-9-(3-chlorophenyl)-7H-purin-8-one

2-(3-aminopropylamino)-9-(3-chlorophenyl)-7H-purin-8-one (PubChem CID 59705278) has the molecular formula C14H15ClN6O and a molecular weight of 318.77 g/mol. Its IUPAC name is 2-(3-aminopropylamino)-9-(3-chlorophenyl)-7H-purin-8-one.

Molecular Properties

Compound Name2-(3-aminopropylamino)-9-(3-chlorophenyl)-7H-purin-8-one
PubChem CID59705278
Molecular FormulaC14H15ClN6O
Molecular Weight318.77 g/mol
Exact Mass318.10
IUPAC Name2-(3-aminopropylamino)-9-(3-chlorophenyl)-7H-purin-8-one
SMILESNCCCNc1ncc2[nH]c(=O)n(-c3cccc(Cl)c3)c2n1
InChIInChI=1S/C14H15ClN6O/c15-9-3-1-4-10(7-9)21-12-11(19-14(21)22)8-18-13(20-12)17-6-2-5-16/h1,3-4,7-8H,2,5-6,16H2,(H,19,22)(H,17,18,20)
InChIKeyHSSAPUSGKSLFLN-UHFFFAOYSA-N
XLogP1.52
TPSA101.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.77
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopropylamino)-9-(3-chlorophenyl)-7H-purin-8-one?
The IUPAC name of 2-(3-aminopropylamino)-9-(3-chlorophenyl)-7H-purin-8-one (CID 59705278) is 2-(3-aminopropylamino)-9-(3-chlorophenyl)-7H-purin-8-one.
What is the SMILES notation for 2-(3-aminopropylamino)-9-(3-chlorophenyl)-7H-purin-8-one?
The canonical SMILES for 2-(3-aminopropylamino)-9-(3-chlorophenyl)-7H-purin-8-one is NCCCNc1ncc2[nH]c(=O)n(-c3cccc(Cl)c3)c2n1.
What is the InChIKey of 2-(3-aminopropylamino)-9-(3-chlorophenyl)-7H-purin-8-one?
The InChIKey is HSSAPUSGKSLFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN6O/c15-9-3-1-4-10(7-9)21-12-11(19-14(21)22)8-18-13(20-12)17-6-2-5-16/h1,3-4,7-8H,2,5-6,16H2,(H,19,22)(H,17,18,20).
What are the key properties of 2-(3-aminopropylamino)-9-(3-chlorophenyl)-7H-purin-8-one?
2-(3-aminopropylamino)-9-(3-chlorophenyl)-7H-purin-8-one has a molecular weight of 318.77 g/mol, XLogP of 1.52, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopropylamino)-9-(3-chlorophenyl)-7H-purin-8-one is sourced from PubChem (CID 59705278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).