N-(2,3-dichlorophenyl)-2-iodo-9-(oxolan-2-yl)purin-6-amine

C15H12Cl2IN5O — CID 146574757

IUPACN-(2,3-dichlorophenyl)-2-iodo-9-(oxolan-2-yl)purin-6-amine
SMILESClc1cccc(Nc2nc(I)nc3c2ncn3C2CCCO2)c1Cl
InChIInChI=1S/C15H12Cl2IN5O/c16-8-3-1-4-9(11(8)17)20-13-12-14(22-15(18)21-13)23(7-19-12)10-5-2-6-24-10/h1,3-4,7,10H,2,5-6H2,(H,20,21,22)
InChIKeyMNHXXDFQZPRFES-UHFFFAOYSA-N
MW476.11 g/mol
LogP4.79
Rot. Bonds3

About N-(2,3-dichlorophenyl)-2-iodo-9-(oxolan-2-yl)purin-6-amine

N-(2,3-dichlorophenyl)-2-iodo-9-(oxolan-2-yl)purin-6-amine (PubChem CID 146574757) has the molecular formula C15H12Cl2IN5O and a molecular weight of 476.11 g/mol. Its IUPAC name is N-(2,3-dichlorophenyl)-2-iodo-9-(oxolan-2-yl)purin-6-amine.

Molecular Properties

Compound NameN-(2,3-dichlorophenyl)-2-iodo-9-(oxolan-2-yl)purin-6-amine
PubChem CID146574757
Molecular FormulaC15H12Cl2IN5O
Molecular Weight476.11 g/mol
Exact Mass474.95
IUPAC NameN-(2,3-dichlorophenyl)-2-iodo-9-(oxolan-2-yl)purin-6-amine
SMILESClc1cccc(Nc2nc(I)nc3c2ncn3C2CCCO2)c1Cl
InChIInChI=1S/C15H12Cl2IN5O/c16-8-3-1-4-9(11(8)17)20-13-12-14(22-15(18)21-13)23(7-19-12)10-5-2-6-24-10/h1,3-4,7,10H,2,5-6H2,(H,20,21,22)
InChIKeyMNHXXDFQZPRFES-UHFFFAOYSA-N
XLogP4.79
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.11
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dichlorophenyl)-2-iodo-9-(oxolan-2-yl)purin-6-amine?
The IUPAC name of N-(2,3-dichlorophenyl)-2-iodo-9-(oxolan-2-yl)purin-6-amine (CID 146574757) is N-(2,3-dichlorophenyl)-2-iodo-9-(oxolan-2-yl)purin-6-amine.
What is the SMILES notation for N-(2,3-dichlorophenyl)-2-iodo-9-(oxolan-2-yl)purin-6-amine?
The canonical SMILES for N-(2,3-dichlorophenyl)-2-iodo-9-(oxolan-2-yl)purin-6-amine is Clc1cccc(Nc2nc(I)nc3c2ncn3C2CCCO2)c1Cl.
What is the InChIKey of N-(2,3-dichlorophenyl)-2-iodo-9-(oxolan-2-yl)purin-6-amine?
The InChIKey is MNHXXDFQZPRFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2IN5O/c16-8-3-1-4-9(11(8)17)20-13-12-14(22-15(18)21-13)23(7-19-12)10-5-2-6-24-10/h1,3-4,7,10H,2,5-6H2,(H,20,21,22).
What are the key properties of N-(2,3-dichlorophenyl)-2-iodo-9-(oxolan-2-yl)purin-6-amine?
N-(2,3-dichlorophenyl)-2-iodo-9-(oxolan-2-yl)purin-6-amine has a molecular weight of 476.11 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dichlorophenyl)-2-iodo-9-(oxolan-2-yl)purin-6-amine is sourced from PubChem (CID 146574757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).