8-N-(2,4-difluorophenyl)-2-N-(4-ethoxycyclohexyl)-9-(oxan-4-yl)purine-2,8-diamine

C24H30F2N6O2 — CID 57398025

IUPAC8-N-(2,4-difluorophenyl)-2-N-(4-ethoxycyclohexyl)-9-(oxan-4-yl)purine-2,8-diamine
SMILESCCOC1CCC(Nc2ncc3nc(Nc4ccc(F)cc4F)n(C4CCOCC4)c3n2)CC1
InChIInChI=1S/C24H30F2N6O2/c1-2-34-18-6-4-16(5-7-18)28-23-27-14-21-22(31-23)32(17-9-11-33-12-10-17)24(30-21)29-20-8-3-15(25)13-19(20)26/h3,8,13-14,16-18H,2,4-7,9-12H2,1H3,(H,29,30)(H,27,28,31)
InChIKeyCVIOLLGCPOIEAU-UHFFFAOYSA-N
MW472.54 g/mol
LogP4.96
Rot. Bonds7

About 8-N-(2,4-difluorophenyl)-2-N-(4-ethoxycyclohexyl)-9-(oxan-4-yl)purine-2,8-diamine

8-N-(2,4-difluorophenyl)-2-N-(4-ethoxycyclohexyl)-9-(oxan-4-yl)purine-2,8-diamine (PubChem CID 57398025) has the molecular formula C24H30F2N6O2 and a molecular weight of 472.54 g/mol. Its IUPAC name is 8-N-(2,4-difluorophenyl)-2-N-(4-ethoxycyclohexyl)-9-(oxan-4-yl)purine-2,8-diamine.

Molecular Properties

Compound Name8-N-(2,4-difluorophenyl)-2-N-(4-ethoxycyclohexyl)-9-(oxan-4-yl)purine-2,8-diamine
PubChem CID57398025
Molecular FormulaC24H30F2N6O2
Molecular Weight472.54 g/mol
Exact Mass472.24
IUPAC Name8-N-(2,4-difluorophenyl)-2-N-(4-ethoxycyclohexyl)-9-(oxan-4-yl)purine-2,8-diamine
SMILESCCOC1CCC(Nc2ncc3nc(Nc4ccc(F)cc4F)n(C4CCOCC4)c3n2)CC1
InChIInChI=1S/C24H30F2N6O2/c1-2-34-18-6-4-16(5-7-18)28-23-27-14-21-22(31-23)32(17-9-11-33-12-10-17)24(30-21)29-20-8-3-15(25)13-19(20)26/h3,8,13-14,16-18H,2,4-7,9-12H2,1H3,(H,29,30)(H,27,28,31)
InChIKeyCVIOLLGCPOIEAU-UHFFFAOYSA-N
XLogP4.96
TPSA86.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-N-(2,4-difluorophenyl)-2-N-(4-ethoxycyclohexyl)-9-(oxan-4-yl)purine-2,8-diamine?
The IUPAC name of 8-N-(2,4-difluorophenyl)-2-N-(4-ethoxycyclohexyl)-9-(oxan-4-yl)purine-2,8-diamine (CID 57398025) is 8-N-(2,4-difluorophenyl)-2-N-(4-ethoxycyclohexyl)-9-(oxan-4-yl)purine-2,8-diamine.
What is the SMILES notation for 8-N-(2,4-difluorophenyl)-2-N-(4-ethoxycyclohexyl)-9-(oxan-4-yl)purine-2,8-diamine?
The canonical SMILES for 8-N-(2,4-difluorophenyl)-2-N-(4-ethoxycyclohexyl)-9-(oxan-4-yl)purine-2,8-diamine is CCOC1CCC(Nc2ncc3nc(Nc4ccc(F)cc4F)n(C4CCOCC4)c3n2)CC1.
What is the InChIKey of 8-N-(2,4-difluorophenyl)-2-N-(4-ethoxycyclohexyl)-9-(oxan-4-yl)purine-2,8-diamine?
The InChIKey is CVIOLLGCPOIEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2N6O2/c1-2-34-18-6-4-16(5-7-18)28-23-27-14-21-22(31-23)32(17-9-11-33-12-10-17)24(30-21)29-20-8-3-15(25)13-19(20)26/h3,8,13-14,16-18H,2,4-7,9-12H2,1H3,(H,29,30)(H,27,28,31).
What are the key properties of 8-N-(2,4-difluorophenyl)-2-N-(4-ethoxycyclohexyl)-9-(oxan-4-yl)purine-2,8-diamine?
8-N-(2,4-difluorophenyl)-2-N-(4-ethoxycyclohexyl)-9-(oxan-4-yl)purine-2,8-diamine has a molecular weight of 472.54 g/mol, XLogP of 4.96, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-(2,4-difluorophenyl)-2-N-(4-ethoxycyclohexyl)-9-(oxan-4-yl)purine-2,8-diamine is sourced from PubChem (CID 57398025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).