N-[2-(4-fluorophenyl)ethyl]-2-(5-fluoro-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-amine

C22H20F2N6O — CID 162474670

IUPACN-[2-(4-fluorophenyl)ethyl]-2-(5-fluoro-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-amine
SMILESCC1(C)COc2nc3c(NCCc4ccc(F)cc4)nc(-c4cncc(F)c4)nc3n21
InChIInChI=1S/C22H20F2N6O/c1-22(2)12-31-21-27-17-19(26-8-7-13-3-5-15(23)6-4-13)28-18(29-20(17)30(21)22)14-9-16(24)11-25-10-14/h3-6,9-11H,7-8,12H2,1-2H3,(H,26,28,29)
InChIKeyIEVWDQBGBDCGCN-UHFFFAOYSA-N
MW422.44 g/mol
LogP3.95
Rot. Bonds5

About N-[2-(4-fluorophenyl)ethyl]-2-(5-fluoro-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-amine

N-[2-(4-fluorophenyl)ethyl]-2-(5-fluoro-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-amine (PubChem CID 162474670) has the molecular formula C22H20F2N6O and a molecular weight of 422.44 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)ethyl]-2-(5-fluoro-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-amine.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)ethyl]-2-(5-fluoro-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-amine
PubChem CID162474670
Molecular FormulaC22H20F2N6O
Molecular Weight422.44 g/mol
Exact Mass422.17
IUPAC NameN-[2-(4-fluorophenyl)ethyl]-2-(5-fluoro-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-amine
SMILESCC1(C)COc2nc3c(NCCc4ccc(F)cc4)nc(-c4cncc(F)c4)nc3n21
InChIInChI=1S/C22H20F2N6O/c1-22(2)12-31-21-27-17-19(26-8-7-13-3-5-15(23)6-4-13)28-18(29-20(17)30(21)22)14-9-16(24)11-25-10-14/h3-6,9-11H,7-8,12H2,1-2H3,(H,26,28,29)
InChIKeyIEVWDQBGBDCGCN-UHFFFAOYSA-N
XLogP3.95
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)ethyl]-2-(5-fluoro-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-amine?
The IUPAC name of N-[2-(4-fluorophenyl)ethyl]-2-(5-fluoro-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-amine (CID 162474670) is N-[2-(4-fluorophenyl)ethyl]-2-(5-fluoro-3-pyridinyl)-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-(5-fluoro-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-amine?
The canonical SMILES for N-[2-(4-fluorophenyl)ethyl]-2-(5-fluoro-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-amine is CC1(C)COc2nc3c(NCCc4ccc(F)cc4)nc(-c4cncc(F)c4)nc3n21.
What is the InChIKey of N-[2-(4-fluorophenyl)ethyl]-2-(5-fluoro-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-amine?
The InChIKey is IEVWDQBGBDCGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N6O/c1-22(2)12-31-21-27-17-19(26-8-7-13-3-5-15(23)6-4-13)28-18(29-20(17)30(21)22)14-9-16(24)11-25-10-14/h3-6,9-11H,7-8,12H2,1-2H3,(H,26,28,29).
What are the key properties of N-[2-(4-fluorophenyl)ethyl]-2-(5-fluoro-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-amine?
N-[2-(4-fluorophenyl)ethyl]-2-(5-fluoro-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-amine has a molecular weight of 422.44 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)ethyl]-2-(5-fluoro-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-amine is sourced from PubChem (CID 162474670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).