2-(3-aminopropylamino)-9-[(2-fluorophenyl)methyl]-7H-purin-8-one

C15H17FN6O — CID 59705205

IUPAC2-(3-aminopropylamino)-9-[(2-fluorophenyl)methyl]-7H-purin-8-one
SMILESNCCCNc1ncc2[nH]c(=O)n(Cc3ccccc3F)c2n1
InChIInChI=1S/C15H17FN6O/c16-11-5-2-1-4-10(11)9-22-13-12(20-15(22)23)8-19-14(21-13)18-7-3-6-17/h1-2,4-5,8H,3,6-7,9,17H2,(H,20,23)(H,18,19,21)
InChIKeyPWUMYEQHRHWJOR-UHFFFAOYSA-N
MW316.34 g/mol
LogP1.07
Rot. Bonds6

About 2-(3-aminopropylamino)-9-[(2-fluorophenyl)methyl]-7H-purin-8-one

2-(3-aminopropylamino)-9-[(2-fluorophenyl)methyl]-7H-purin-8-one (PubChem CID 59705205) has the molecular formula C15H17FN6O and a molecular weight of 316.34 g/mol. Its IUPAC name is 2-(3-aminopropylamino)-9-[(2-fluorophenyl)methyl]-7H-purin-8-one.

Molecular Properties

Compound Name2-(3-aminopropylamino)-9-[(2-fluorophenyl)methyl]-7H-purin-8-one
PubChem CID59705205
Molecular FormulaC15H17FN6O
Molecular Weight316.34 g/mol
Exact Mass316.14
IUPAC Name2-(3-aminopropylamino)-9-[(2-fluorophenyl)methyl]-7H-purin-8-one
SMILESNCCCNc1ncc2[nH]c(=O)n(Cc3ccccc3F)c2n1
InChIInChI=1S/C15H17FN6O/c16-11-5-2-1-4-10(11)9-22-13-12(20-15(22)23)8-19-14(21-13)18-7-3-6-17/h1-2,4-5,8H,3,6-7,9,17H2,(H,20,23)(H,18,19,21)
InChIKeyPWUMYEQHRHWJOR-UHFFFAOYSA-N
XLogP1.07
TPSA101.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 51.07
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-[(2-fluorophenyl)methyl]-7H-purin-8-one?
The IUPAC name of 2-(3-aminopropylamino)-9-[(2-fluorophenyl)methyl]-7H-purin-8-one (CID 59705205) is 2-(3-aminopropylamino)-9-[(2-fluorophenyl)methyl]-7H-purin-8-one.
What is the SMILES notation for 2-(3-aminopropylamino)-9-[(2-fluorophenyl)methyl]-7H-purin-8-one?
The canonical SMILES for 2-(3-aminopropylamino)-9-[(2-fluorophenyl)methyl]-7H-purin-8-one is NCCCNc1ncc2[nH]c(=O)n(Cc3ccccc3F)c2n1.
What is the InChIKey of 2-(3-aminopropylamino)-9-[(2-fluorophenyl)methyl]-7H-purin-8-one?
The InChIKey is PWUMYEQHRHWJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN6O/c16-11-5-2-1-4-10(11)9-22-13-12(20-15(22)23)8-19-14(21-13)18-7-3-6-17/h1-2,4-5,8H,3,6-7,9,17H2,(H,20,23)(H,18,19,21).
What are the key properties of 2-(3-aminopropylamino)-9-[(2-fluorophenyl)methyl]-7H-purin-8-one?
2-(3-aminopropylamino)-9-[(2-fluorophenyl)methyl]-7H-purin-8-one has a molecular weight of 316.34 g/mol, XLogP of 1.07, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopropylamino)-9-[(2-fluorophenyl)methyl]-7H-purin-8-one is sourced from PubChem (CID 59705205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).