9-cyclopentyl-8-N-(2,4-difluorophenyl)-2-N-(4-methoxyphenyl)purine-2,8-diamine

C23H22F2N6O — CID 57390517

IUPAC9-cyclopentyl-8-N-(2,4-difluorophenyl)-2-N-(4-methoxyphenyl)purine-2,8-diamine
SMILESCOc1ccc(Nc2ncc3nc(Nc4ccc(F)cc4F)n(C4CCCC4)c3n2)cc1
InChIInChI=1S/C23H22F2N6O/c1-32-17-9-7-15(8-10-17)27-22-26-13-20-21(30-22)31(16-4-2-3-5-16)23(29-20)28-19-11-6-14(24)12-18(19)25/h6-13,16H,2-5H2,1H3,(H,28,29)(H,26,27,30)
InChIKeyJSGWWFGFBLUWSD-UHFFFAOYSA-N
MW436.47 g/mol
LogP5.72
Rot. Bonds6

About 9-cyclopentyl-8-N-(2,4-difluorophenyl)-2-N-(4-methoxyphenyl)purine-2,8-diamine

9-cyclopentyl-8-N-(2,4-difluorophenyl)-2-N-(4-methoxyphenyl)purine-2,8-diamine (PubChem CID 57390517) has the molecular formula C23H22F2N6O and a molecular weight of 436.47 g/mol. Its IUPAC name is 9-cyclopentyl-8-N-(2,4-difluorophenyl)-2-N-(4-methoxyphenyl)purine-2,8-diamine.

Molecular Properties

Compound Name9-cyclopentyl-8-N-(2,4-difluorophenyl)-2-N-(4-methoxyphenyl)purine-2,8-diamine
PubChem CID57390517
Molecular FormulaC23H22F2N6O
Molecular Weight436.47 g/mol
Exact Mass436.18
IUPAC Name9-cyclopentyl-8-N-(2,4-difluorophenyl)-2-N-(4-methoxyphenyl)purine-2,8-diamine
SMILESCOc1ccc(Nc2ncc3nc(Nc4ccc(F)cc4F)n(C4CCCC4)c3n2)cc1
InChIInChI=1S/C23H22F2N6O/c1-32-17-9-7-15(8-10-17)27-22-26-13-20-21(30-22)31(16-4-2-3-5-16)23(29-20)28-19-11-6-14(24)12-18(19)25/h6-13,16H,2-5H2,1H3,(H,28,29)(H,26,27,30)
InChIKeyJSGWWFGFBLUWSD-UHFFFAOYSA-N
XLogP5.72
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.47
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-cyclopentyl-8-N-(2,4-difluorophenyl)-2-N-(4-methoxyphenyl)purine-2,8-diamine?
The IUPAC name of 9-cyclopentyl-8-N-(2,4-difluorophenyl)-2-N-(4-methoxyphenyl)purine-2,8-diamine (CID 57390517) is 9-cyclopentyl-8-N-(2,4-difluorophenyl)-2-N-(4-methoxyphenyl)purine-2,8-diamine.
What is the SMILES notation for 9-cyclopentyl-8-N-(2,4-difluorophenyl)-2-N-(4-methoxyphenyl)purine-2,8-diamine?
The canonical SMILES for 9-cyclopentyl-8-N-(2,4-difluorophenyl)-2-N-(4-methoxyphenyl)purine-2,8-diamine is COc1ccc(Nc2ncc3nc(Nc4ccc(F)cc4F)n(C4CCCC4)c3n2)cc1.
What is the InChIKey of 9-cyclopentyl-8-N-(2,4-difluorophenyl)-2-N-(4-methoxyphenyl)purine-2,8-diamine?
The InChIKey is JSGWWFGFBLUWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N6O/c1-32-17-9-7-15(8-10-17)27-22-26-13-20-21(30-22)31(16-4-2-3-5-16)23(29-20)28-19-11-6-14(24)12-18(19)25/h6-13,16H,2-5H2,1H3,(H,28,29)(H,26,27,30).
What are the key properties of 9-cyclopentyl-8-N-(2,4-difluorophenyl)-2-N-(4-methoxyphenyl)purine-2,8-diamine?
9-cyclopentyl-8-N-(2,4-difluorophenyl)-2-N-(4-methoxyphenyl)purine-2,8-diamine has a molecular weight of 436.47 g/mol, XLogP of 5.72, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclopentyl-8-N-(2,4-difluorophenyl)-2-N-(4-methoxyphenyl)purine-2,8-diamine is sourced from PubChem (CID 57390517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).