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

C23H23FN6O — CID 11647397

IUPAC9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(4-methoxyphenyl)purine-2,8-diamine
SMILESCOc1ccc(Nc2ncc3nc(Nc4ccccc4F)n(C4CCCC4)c3n2)cc1
InChIInChI=1S/C23H23FN6O/c1-31-17-12-10-15(11-13-17)26-22-25-14-20-21(29-22)30(16-6-2-3-7-16)23(28-20)27-19-9-5-4-8-18(19)24/h4-5,8-14,16H,2-3,6-7H2,1H3,(H,27,28)(H,25,26,29)
InChIKeyIMFVPVKPQOQCBY-UHFFFAOYSA-N
MW418.48 g/mol
LogP5.58
Rot. Bonds6

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

9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(4-methoxyphenyl)purine-2,8-diamine (PubChem CID 11647397) has the molecular formula C23H23FN6O and a molecular weight of 418.48 g/mol. Its IUPAC name is 9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(4-methoxyphenyl)purine-2,8-diamine.

Molecular Properties

Compound Name9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(4-methoxyphenyl)purine-2,8-diamine
PubChem CID11647397
Molecular FormulaC23H23FN6O
Molecular Weight418.48 g/mol
Exact Mass418.19
IUPAC Name9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(4-methoxyphenyl)purine-2,8-diamine
SMILESCOc1ccc(Nc2ncc3nc(Nc4ccccc4F)n(C4CCCC4)c3n2)cc1
InChIInChI=1S/C23H23FN6O/c1-31-17-12-10-15(11-13-17)26-22-25-14-20-21(29-22)30(16-6-2-3-7-16)23(28-20)27-19-9-5-4-8-18(19)24/h4-5,8-14,16H,2-3,6-7H2,1H3,(H,27,28)(H,25,26,29)
InChIKeyIMFVPVKPQOQCBY-UHFFFAOYSA-N
XLogP5.58
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.48
LogP ≤ 55.58
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-fluorophenyl)-2-N-(4-methoxyphenyl)purine-2,8-diamine?
The IUPAC name of 9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(4-methoxyphenyl)purine-2,8-diamine (CID 11647397) is 9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(4-methoxyphenyl)purine-2,8-diamine.
What is the SMILES notation for 9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(4-methoxyphenyl)purine-2,8-diamine?
The canonical SMILES for 9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(4-methoxyphenyl)purine-2,8-diamine is COc1ccc(Nc2ncc3nc(Nc4ccccc4F)n(C4CCCC4)c3n2)cc1.
What is the InChIKey of 9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(4-methoxyphenyl)purine-2,8-diamine?
The InChIKey is IMFVPVKPQOQCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O/c1-31-17-12-10-15(11-13-17)26-22-25-14-20-21(29-22)30(16-6-2-3-7-16)23(28-20)27-19-9-5-4-8-18(19)24/h4-5,8-14,16H,2-3,6-7H2,1H3,(H,27,28)(H,25,26,29).
What are the key properties of 9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(4-methoxyphenyl)purine-2,8-diamine?
9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(4-methoxyphenyl)purine-2,8-diamine has a molecular weight of 418.48 g/mol, XLogP of 5.58, 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-fluorophenyl)-2-N-(4-methoxyphenyl)purine-2,8-diamine is sourced from PubChem (CID 11647397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).