8-[5-[3,5-dichloro-4-(chloromethyl)phenyl]-1,3-benzoxazol-2-yl]-7H-purin-6-amine

C19H11Cl3N6O — CID 155243051

IUPAC8-[5-[3,5-dichloro-4-(chloromethyl)phenyl]-1,3-benzoxazol-2-yl]-7H-purin-6-amine
SMILESNc1ncnc2nc(-c3nc4cc(-c5cc(Cl)c(CCl)c(Cl)c5)ccc4o3)[nH]c12
InChIInChI=1S/C19H11Cl3N6O/c20-6-10-11(21)3-9(4-12(10)22)8-1-2-14-13(5-8)26-19(29-14)18-27-15-16(23)24-7-25-17(15)28-18/h1-5,7H,6H2,(H3,23,24,25,27,28)
InChIKeyNDGKZLHKFBZWDE-UHFFFAOYSA-N
MW445.70 g/mol
LogP5.46
Rot. Bonds3

About 8-[5-[3,5-dichloro-4-(chloromethyl)phenyl]-1,3-benzoxazol-2-yl]-7H-purin-6-amine

8-[5-[3,5-dichloro-4-(chloromethyl)phenyl]-1,3-benzoxazol-2-yl]-7H-purin-6-amine (PubChem CID 155243051) has the molecular formula C19H11Cl3N6O and a molecular weight of 445.70 g/mol. Its IUPAC name is 8-[5-[3,5-dichloro-4-(chloromethyl)phenyl]-1,3-benzoxazol-2-yl]-7H-purin-6-amine.

Molecular Properties

Compound Name8-[5-[3,5-dichloro-4-(chloromethyl)phenyl]-1,3-benzoxazol-2-yl]-7H-purin-6-amine
PubChem CID155243051
Molecular FormulaC19H11Cl3N6O
Molecular Weight445.70 g/mol
Exact Mass444.01
IUPAC Name8-[5-[3,5-dichloro-4-(chloromethyl)phenyl]-1,3-benzoxazol-2-yl]-7H-purin-6-amine
SMILESNc1ncnc2nc(-c3nc4cc(-c5cc(Cl)c(CCl)c(Cl)c5)ccc4o3)[nH]c12
InChIInChI=1S/C19H11Cl3N6O/c20-6-10-11(21)3-9(4-12(10)22)8-1-2-14-13(5-8)26-19(29-14)18-27-15-16(23)24-7-25-17(15)28-18/h1-5,7H,6H2,(H3,23,24,25,27,28)
InChIKeyNDGKZLHKFBZWDE-UHFFFAOYSA-N
XLogP5.46
TPSA106.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.70
LogP ≤ 55.46
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-[5-[3,5-dichloro-4-(chloromethyl)phenyl]-1,3-benzoxazol-2-yl]-7H-purin-6-amine?
The IUPAC name of 8-[5-[3,5-dichloro-4-(chloromethyl)phenyl]-1,3-benzoxazol-2-yl]-7H-purin-6-amine (CID 155243051) is 8-[5-[3,5-dichloro-4-(chloromethyl)phenyl]-1,3-benzoxazol-2-yl]-7H-purin-6-amine.
What is the SMILES notation for 8-[5-[3,5-dichloro-4-(chloromethyl)phenyl]-1,3-benzoxazol-2-yl]-7H-purin-6-amine?
The canonical SMILES for 8-[5-[3,5-dichloro-4-(chloromethyl)phenyl]-1,3-benzoxazol-2-yl]-7H-purin-6-amine is Nc1ncnc2nc(-c3nc4cc(-c5cc(Cl)c(CCl)c(Cl)c5)ccc4o3)[nH]c12.
What is the InChIKey of 8-[5-[3,5-dichloro-4-(chloromethyl)phenyl]-1,3-benzoxazol-2-yl]-7H-purin-6-amine?
The InChIKey is NDGKZLHKFBZWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11Cl3N6O/c20-6-10-11(21)3-9(4-12(10)22)8-1-2-14-13(5-8)26-19(29-14)18-27-15-16(23)24-7-25-17(15)28-18/h1-5,7H,6H2,(H3,23,24,25,27,28).
What are the key properties of 8-[5-[3,5-dichloro-4-(chloromethyl)phenyl]-1,3-benzoxazol-2-yl]-7H-purin-6-amine?
8-[5-[3,5-dichloro-4-(chloromethyl)phenyl]-1,3-benzoxazol-2-yl]-7H-purin-6-amine has a molecular weight of 445.70 g/mol, XLogP of 5.46, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-[3,5-dichloro-4-(chloromethyl)phenyl]-1,3-benzoxazol-2-yl]-7H-purin-6-amine is sourced from PubChem (CID 155243051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).