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

C15H16Cl2N6O — CID 25121027

IUPAC2-(3-aminopropylamino)-9-[(2,3-dichlorophenyl)methyl]-7H-purin-8-one
SMILESNCCCNc1ncc2[nH]c(=O)n(Cc3cccc(Cl)c3Cl)c2n1
InChIInChI=1S/C15H16Cl2N6O/c16-10-4-1-3-9(12(10)17)8-23-13-11(21-15(23)24)7-20-14(22-13)19-6-2-5-18/h1,3-4,7H,2,5-6,8,18H2,(H,21,24)(H,19,20,22)
InChIKeySWAGDXJXYMAXEV-UHFFFAOYSA-N
MW367.24 g/mol
LogP2.24
Rot. Bonds6

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

2-(3-aminopropylamino)-9-[(2,3-dichlorophenyl)methyl]-7H-purin-8-one (PubChem CID 25121027) has the molecular formula C15H16Cl2N6O and a molecular weight of 367.24 g/mol. Its IUPAC name is 2-(3-aminopropylamino)-9-[(2,3-dichlorophenyl)methyl]-7H-purin-8-one.

Molecular Properties

Compound Name2-(3-aminopropylamino)-9-[(2,3-dichlorophenyl)methyl]-7H-purin-8-one
PubChem CID25121027
Molecular FormulaC15H16Cl2N6O
Molecular Weight367.24 g/mol
Exact Mass366.08
IUPAC Name2-(3-aminopropylamino)-9-[(2,3-dichlorophenyl)methyl]-7H-purin-8-one
SMILESNCCCNc1ncc2[nH]c(=O)n(Cc3cccc(Cl)c3Cl)c2n1
InChIInChI=1S/C15H16Cl2N6O/c16-10-4-1-3-9(12(10)17)8-23-13-11(21-15(23)24)7-20-14(22-13)19-6-2-5-18/h1,3-4,7H,2,5-6,8,18H2,(H,21,24)(H,19,20,22)
InChIKeySWAGDXJXYMAXEV-UHFFFAOYSA-N
XLogP2.24
TPSA101.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.24
LogP ≤ 52.24
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-[(2,3-dichlorophenyl)methyl]-7H-purin-8-one?
The IUPAC name of 2-(3-aminopropylamino)-9-[(2,3-dichlorophenyl)methyl]-7H-purin-8-one (CID 25121027) is 2-(3-aminopropylamino)-9-[(2,3-dichlorophenyl)methyl]-7H-purin-8-one.
What is the SMILES notation for 2-(3-aminopropylamino)-9-[(2,3-dichlorophenyl)methyl]-7H-purin-8-one?
The canonical SMILES for 2-(3-aminopropylamino)-9-[(2,3-dichlorophenyl)methyl]-7H-purin-8-one is NCCCNc1ncc2[nH]c(=O)n(Cc3cccc(Cl)c3Cl)c2n1.
What is the InChIKey of 2-(3-aminopropylamino)-9-[(2,3-dichlorophenyl)methyl]-7H-purin-8-one?
The InChIKey is SWAGDXJXYMAXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2N6O/c16-10-4-1-3-9(12(10)17)8-23-13-11(21-15(23)24)7-20-14(22-13)19-6-2-5-18/h1,3-4,7H,2,5-6,8,18H2,(H,21,24)(H,19,20,22).
What are the key properties of 2-(3-aminopropylamino)-9-[(2,3-dichlorophenyl)methyl]-7H-purin-8-one?
2-(3-aminopropylamino)-9-[(2,3-dichlorophenyl)methyl]-7H-purin-8-one has a molecular weight of 367.24 g/mol, XLogP of 2.24, 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-[(2,3-dichlorophenyl)methyl]-7H-purin-8-one is sourced from PubChem (CID 25121027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).