8-N-(2-fluorophenyl)-2-N-(4-methoxyphenyl)-9-(oxan-4-yl)purine-2,8-diamine

C23H23FN6O2 — CID 57395802

IUPAC8-N-(2-fluorophenyl)-2-N-(4-methoxyphenyl)-9-(oxan-4-yl)purine-2,8-diamine
SMILESCOc1ccc(Nc2ncc3nc(Nc4ccccc4F)n(C4CCOCC4)c3n2)cc1
InChIInChI=1S/C23H23FN6O2/c1-31-17-8-6-15(7-9-17)26-22-25-14-20-21(29-22)30(16-10-12-32-13-11-16)23(28-20)27-19-5-3-2-4-18(19)24/h2-9,14,16H,10-13H2,1H3,(H,27,28)(H,25,26,29)
InChIKeyQXNPNLLIZGVUPQ-UHFFFAOYSA-N
MW434.48 g/mol
LogP4.81
Rot. Bonds6

About 8-N-(2-fluorophenyl)-2-N-(4-methoxyphenyl)-9-(oxan-4-yl)purine-2,8-diamine

8-N-(2-fluorophenyl)-2-N-(4-methoxyphenyl)-9-(oxan-4-yl)purine-2,8-diamine (PubChem CID 57395802) has the molecular formula C23H23FN6O2 and a molecular weight of 434.48 g/mol. Its IUPAC name is 8-N-(2-fluorophenyl)-2-N-(4-methoxyphenyl)-9-(oxan-4-yl)purine-2,8-diamine.

Molecular Properties

Compound Name8-N-(2-fluorophenyl)-2-N-(4-methoxyphenyl)-9-(oxan-4-yl)purine-2,8-diamine
PubChem CID57395802
Molecular FormulaC23H23FN6O2
Molecular Weight434.48 g/mol
Exact Mass434.19
IUPAC Name8-N-(2-fluorophenyl)-2-N-(4-methoxyphenyl)-9-(oxan-4-yl)purine-2,8-diamine
SMILESCOc1ccc(Nc2ncc3nc(Nc4ccccc4F)n(C4CCOCC4)c3n2)cc1
InChIInChI=1S/C23H23FN6O2/c1-31-17-8-6-15(7-9-17)26-22-25-14-20-21(29-22)30(16-10-12-32-13-11-16)23(28-20)27-19-5-3-2-4-18(19)24/h2-9,14,16H,10-13H2,1H3,(H,27,28)(H,25,26,29)
InChIKeyQXNPNLLIZGVUPQ-UHFFFAOYSA-N
XLogP4.81
TPSA86.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-N-(2-fluorophenyl)-2-N-(4-methoxyphenyl)-9-(oxan-4-yl)purine-2,8-diamine?
The IUPAC name of 8-N-(2-fluorophenyl)-2-N-(4-methoxyphenyl)-9-(oxan-4-yl)purine-2,8-diamine (CID 57395802) is 8-N-(2-fluorophenyl)-2-N-(4-methoxyphenyl)-9-(oxan-4-yl)purine-2,8-diamine.
What is the SMILES notation for 8-N-(2-fluorophenyl)-2-N-(4-methoxyphenyl)-9-(oxan-4-yl)purine-2,8-diamine?
The canonical SMILES for 8-N-(2-fluorophenyl)-2-N-(4-methoxyphenyl)-9-(oxan-4-yl)purine-2,8-diamine is COc1ccc(Nc2ncc3nc(Nc4ccccc4F)n(C4CCOCC4)c3n2)cc1.
What is the InChIKey of 8-N-(2-fluorophenyl)-2-N-(4-methoxyphenyl)-9-(oxan-4-yl)purine-2,8-diamine?
The InChIKey is QXNPNLLIZGVUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O2/c1-31-17-8-6-15(7-9-17)26-22-25-14-20-21(29-22)30(16-10-12-32-13-11-16)23(28-20)27-19-5-3-2-4-18(19)24/h2-9,14,16H,10-13H2,1H3,(H,27,28)(H,25,26,29).
What are the key properties of 8-N-(2-fluorophenyl)-2-N-(4-methoxyphenyl)-9-(oxan-4-yl)purine-2,8-diamine?
8-N-(2-fluorophenyl)-2-N-(4-methoxyphenyl)-9-(oxan-4-yl)purine-2,8-diamine has a molecular weight of 434.48 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-(2-fluorophenyl)-2-N-(4-methoxyphenyl)-9-(oxan-4-yl)purine-2,8-diamine is sourced from PubChem (CID 57395802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).