8-(2,4-difluorophenyl)-9-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethyl]purine-2,6-diamine

C20H27F2N6O4P — CID 154716599

IUPAC8-(2,4-difluorophenyl)-9-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethyl]purine-2,6-diamine
SMILESCC(C)OP(=O)(COCCn1c(-c2ccc(F)cc2F)nc2c(N)nc(N)nc21)OC(C)C
InChIInChI=1S/C20H27F2N6O4P/c1-11(2)31-33(29,32-12(3)4)10-30-8-7-28-18(14-6-5-13(21)9-15(14)22)25-16-17(23)26-20(24)27-19(16)28/h5-6,9,11-12H,7-8,10H2,1-4H3,(H4,23,24,26,27)
InChIKeyAQGPKTGYNUUMNW-UHFFFAOYSA-N
MW484.44 g/mol
LogP3.95
Rot. Bonds10

About 8-(2,4-difluorophenyl)-9-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethyl]purine-2,6-diamine

8-(2,4-difluorophenyl)-9-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethyl]purine-2,6-diamine (PubChem CID 154716599) has the molecular formula C20H27F2N6O4P and a molecular weight of 484.44 g/mol. Its IUPAC name is 8-(2,4-difluorophenyl)-9-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethyl]purine-2,6-diamine.

Molecular Properties

Compound Name8-(2,4-difluorophenyl)-9-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethyl]purine-2,6-diamine
PubChem CID154716599
Molecular FormulaC20H27F2N6O4P
Molecular Weight484.44 g/mol
Exact Mass484.18
IUPAC Name8-(2,4-difluorophenyl)-9-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethyl]purine-2,6-diamine
SMILESCC(C)OP(=O)(COCCn1c(-c2ccc(F)cc2F)nc2c(N)nc(N)nc21)OC(C)C
InChIInChI=1S/C20H27F2N6O4P/c1-11(2)31-33(29,32-12(3)4)10-30-8-7-28-18(14-6-5-13(21)9-15(14)22)25-16-17(23)26-20(24)27-19(16)28/h5-6,9,11-12H,7-8,10H2,1-4H3,(H4,23,24,26,27)
InChIKeyAQGPKTGYNUUMNW-UHFFFAOYSA-N
XLogP3.95
TPSA140.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.44
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(2,4-difluorophenyl)-9-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethyl]purine-2,6-diamine?
The IUPAC name of 8-(2,4-difluorophenyl)-9-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethyl]purine-2,6-diamine (CID 154716599) is 8-(2,4-difluorophenyl)-9-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethyl]purine-2,6-diamine.
What is the SMILES notation for 8-(2,4-difluorophenyl)-9-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethyl]purine-2,6-diamine?
The canonical SMILES for 8-(2,4-difluorophenyl)-9-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethyl]purine-2,6-diamine is CC(C)OP(=O)(COCCn1c(-c2ccc(F)cc2F)nc2c(N)nc(N)nc21)OC(C)C.
What is the InChIKey of 8-(2,4-difluorophenyl)-9-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethyl]purine-2,6-diamine?
The InChIKey is AQGPKTGYNUUMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F2N6O4P/c1-11(2)31-33(29,32-12(3)4)10-30-8-7-28-18(14-6-5-13(21)9-15(14)22)25-16-17(23)26-20(24)27-19(16)28/h5-6,9,11-12H,7-8,10H2,1-4H3,(H4,23,24,26,27).
What are the key properties of 8-(2,4-difluorophenyl)-9-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethyl]purine-2,6-diamine?
8-(2,4-difluorophenyl)-9-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethyl]purine-2,6-diamine has a molecular weight of 484.44 g/mol, XLogP of 3.95, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,4-difluorophenyl)-9-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethyl]purine-2,6-diamine is sourced from PubChem (CID 154716599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).