9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(4-fluorophenyl)purine-2,8-diamine;methane

C23H24F2N6 — CID 159515846

IUPAC9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(4-fluorophenyl)purine-2,8-diamine;methane
SMILESC.Fc1ccc(Nc2ncc3nc(Nc4ccccc4F)n(C4CCCC4)c3n2)cc1
InChIInChI=1S/C22H20F2N6.CH4/c23-14-9-11-15(12-10-14)26-21-25-13-19-20(29-21)30(16-5-1-2-6-16)22(28-19)27-18-8-4-3-7-17(18)24;/h3-4,7-13,16H,1-2,5-6H2,(H,27,28)(H,25,26,29);1H4
InChIKeyMBEMPIKFXWHVIF-UHFFFAOYSA-N
MW422.48 g/mol
LogP6.34
Rot. Bonds5

About 9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(4-fluorophenyl)purine-2,8-diamine;methane

9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(4-fluorophenyl)purine-2,8-diamine;methane (PubChem CID 159515846) has the molecular formula C23H24F2N6 and a molecular weight of 422.48 g/mol. Its IUPAC name is 9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(4-fluorophenyl)purine-2,8-diamine;methane.

Molecular Properties

Compound Name9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(4-fluorophenyl)purine-2,8-diamine;methane
PubChem CID159515846
Molecular FormulaC23H24F2N6
Molecular Weight422.48 g/mol
Exact Mass422.20
IUPAC Name9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(4-fluorophenyl)purine-2,8-diamine;methane
SMILESC.Fc1ccc(Nc2ncc3nc(Nc4ccccc4F)n(C4CCCC4)c3n2)cc1
InChIInChI=1S/C22H20F2N6.CH4/c23-14-9-11-15(12-10-14)26-21-25-13-19-20(29-21)30(16-5-1-2-6-16)22(28-19)27-18-8-4-3-7-17(18)24;/h3-4,7-13,16H,1-2,5-6H2,(H,27,28)(H,25,26,29);1H4
InChIKeyMBEMPIKFXWHVIF-UHFFFAOYSA-N
XLogP6.34
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.48
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(4-fluorophenyl)purine-2,8-diamine;methane?
The IUPAC name of 9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(4-fluorophenyl)purine-2,8-diamine;methane (CID 159515846) is 9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(4-fluorophenyl)purine-2,8-diamine;methane.
What is the SMILES notation for 9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(4-fluorophenyl)purine-2,8-diamine;methane?
The canonical SMILES for 9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(4-fluorophenyl)purine-2,8-diamine;methane is C.Fc1ccc(Nc2ncc3nc(Nc4ccccc4F)n(C4CCCC4)c3n2)cc1.
What is the InChIKey of 9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(4-fluorophenyl)purine-2,8-diamine;methane?
The InChIKey is MBEMPIKFXWHVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N6.CH4/c23-14-9-11-15(12-10-14)26-21-25-13-19-20(29-21)30(16-5-1-2-6-16)22(28-19)27-18-8-4-3-7-17(18)24;/h3-4,7-13,16H,1-2,5-6H2,(H,27,28)(H,25,26,29);1H4.
What are the key properties of 9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(4-fluorophenyl)purine-2,8-diamine;methane?
9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(4-fluorophenyl)purine-2,8-diamine;methane has a molecular weight of 422.48 g/mol, XLogP of 6.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(4-fluorophenyl)purine-2,8-diamine;methane is sourced from PubChem (CID 159515846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).