N-[2-(4-fluorophenyl)ethyl]-2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-amine

C17H17FIN5O — CID 162474625

IUPACN-[2-(4-fluorophenyl)ethyl]-2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-amine
SMILESCC1(C)COc2nc3c(NCCc4ccc(F)cc4)nc(I)nc3n21
InChIInChI=1S/C17H17FIN5O/c1-17(2)9-25-16-21-12-13(22-15(19)23-14(12)24(16)17)20-8-7-10-3-5-11(18)6-4-10/h3-6H,7-9H2,1-2H3,(H,20,22,23)
InChIKeySHQLIARIWVDFKO-UHFFFAOYSA-N
MW453.26 g/mol
LogP3.35
Rot. Bonds4

About N-[2-(4-fluorophenyl)ethyl]-2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-amine

N-[2-(4-fluorophenyl)ethyl]-2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-amine (PubChem CID 162474625) has the molecular formula C17H17FIN5O and a molecular weight of 453.26 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)ethyl]-2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-amine.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)ethyl]-2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-amine
PubChem CID162474625
Molecular FormulaC17H17FIN5O
Molecular Weight453.26 g/mol
Exact Mass453.05
IUPAC NameN-[2-(4-fluorophenyl)ethyl]-2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-amine
SMILESCC1(C)COc2nc3c(NCCc4ccc(F)cc4)nc(I)nc3n21
InChIInChI=1S/C17H17FIN5O/c1-17(2)9-25-16-21-12-13(22-15(19)23-14(12)24(16)17)20-8-7-10-3-5-11(18)6-4-10/h3-6H,7-9H2,1-2H3,(H,20,22,23)
InChIKeySHQLIARIWVDFKO-UHFFFAOYSA-N
XLogP3.35
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.26
LogP ≤ 53.35
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-(4-fluorophenyl)ethyl]-2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-amine?
The IUPAC name of N-[2-(4-fluorophenyl)ethyl]-2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-amine (CID 162474625) is N-[2-(4-fluorophenyl)ethyl]-2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-amine.
What is the SMILES notation for N-[2-(4-fluorophenyl)ethyl]-2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-amine?
The canonical SMILES for N-[2-(4-fluorophenyl)ethyl]-2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-amine is CC1(C)COc2nc3c(NCCc4ccc(F)cc4)nc(I)nc3n21.
What is the InChIKey of N-[2-(4-fluorophenyl)ethyl]-2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-amine?
The InChIKey is SHQLIARIWVDFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FIN5O/c1-17(2)9-25-16-21-12-13(22-15(19)23-14(12)24(16)17)20-8-7-10-3-5-11(18)6-4-10/h3-6H,7-9H2,1-2H3,(H,20,22,23).
What are the key properties of N-[2-(4-fluorophenyl)ethyl]-2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-amine?
N-[2-(4-fluorophenyl)ethyl]-2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-amine has a molecular weight of 453.26 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)ethyl]-2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-amine is sourced from PubChem (CID 162474625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).