8-N-(2,3-difluorophenyl)-2-N-(4-methyloxan-4-yl)-7H-purine-2,8-diamine

C17H18F2N6O — CID 140821862

IUPAC8-N-(2,3-difluorophenyl)-2-N-(4-methyloxan-4-yl)-7H-purine-2,8-diamine
SMILESCC1(Nc2ncc3[nH]c(Nc4cccc(F)c4F)nc3n2)CCOCC1
InChIInChI=1S/C17H18F2N6O/c1-17(5-7-26-8-6-17)25-15-20-9-12-14(23-15)24-16(22-12)21-11-4-2-3-10(18)13(11)19/h2-4,9H,5-8H2,1H3,(H3,20,21,22,23,24,25)
InChIKeyLXTQBWIWCDGMAG-UHFFFAOYSA-N
MW360.37 g/mol
LogP3.36
Rot. Bonds4

About 8-N-(2,3-difluorophenyl)-2-N-(4-methyloxan-4-yl)-7H-purine-2,8-diamine

8-N-(2,3-difluorophenyl)-2-N-(4-methyloxan-4-yl)-7H-purine-2,8-diamine (PubChem CID 140821862) has the molecular formula C17H18F2N6O and a molecular weight of 360.37 g/mol. Its IUPAC name is 8-N-(2,3-difluorophenyl)-2-N-(4-methyloxan-4-yl)-7H-purine-2,8-diamine.

Molecular Properties

Compound Name8-N-(2,3-difluorophenyl)-2-N-(4-methyloxan-4-yl)-7H-purine-2,8-diamine
PubChem CID140821862
Molecular FormulaC17H18F2N6O
Molecular Weight360.37 g/mol
Exact Mass360.15
IUPAC Name8-N-(2,3-difluorophenyl)-2-N-(4-methyloxan-4-yl)-7H-purine-2,8-diamine
SMILESCC1(Nc2ncc3[nH]c(Nc4cccc(F)c4F)nc3n2)CCOCC1
InChIInChI=1S/C17H18F2N6O/c1-17(5-7-26-8-6-17)25-15-20-9-12-14(23-15)24-16(22-12)21-11-4-2-3-10(18)13(11)19/h2-4,9H,5-8H2,1H3,(H3,20,21,22,23,24,25)
InChIKeyLXTQBWIWCDGMAG-UHFFFAOYSA-N
XLogP3.36
TPSA87.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-N-(2,3-difluorophenyl)-2-N-(4-methyloxan-4-yl)-7H-purine-2,8-diamine?
The IUPAC name of 8-N-(2,3-difluorophenyl)-2-N-(4-methyloxan-4-yl)-7H-purine-2,8-diamine (CID 140821862) is 8-N-(2,3-difluorophenyl)-2-N-(4-methyloxan-4-yl)-7H-purine-2,8-diamine.
What is the SMILES notation for 8-N-(2,3-difluorophenyl)-2-N-(4-methyloxan-4-yl)-7H-purine-2,8-diamine?
The canonical SMILES for 8-N-(2,3-difluorophenyl)-2-N-(4-methyloxan-4-yl)-7H-purine-2,8-diamine is CC1(Nc2ncc3[nH]c(Nc4cccc(F)c4F)nc3n2)CCOCC1.
What is the InChIKey of 8-N-(2,3-difluorophenyl)-2-N-(4-methyloxan-4-yl)-7H-purine-2,8-diamine?
The InChIKey is LXTQBWIWCDGMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N6O/c1-17(5-7-26-8-6-17)25-15-20-9-12-14(23-15)24-16(22-12)21-11-4-2-3-10(18)13(11)19/h2-4,9H,5-8H2,1H3,(H3,20,21,22,23,24,25).
What are the key properties of 8-N-(2,3-difluorophenyl)-2-N-(4-methyloxan-4-yl)-7H-purine-2,8-diamine?
8-N-(2,3-difluorophenyl)-2-N-(4-methyloxan-4-yl)-7H-purine-2,8-diamine has a molecular weight of 360.37 g/mol, XLogP of 3.36, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-(2,3-difluorophenyl)-2-N-(4-methyloxan-4-yl)-7H-purine-2,8-diamine is sourced from PubChem (CID 140821862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).