8-N-(2-chloro-4,6-difluorophenyl)-2-N-cyclobutyl-7H-purine-2,8-diamine

C15H13ClF2N6 — CID 155021448

IUPAC8-N-(2-chloro-4,6-difluorophenyl)-2-N-cyclobutyl-7H-purine-2,8-diamine
SMILESFc1cc(F)c(Nc2nc3nc(NC4CCC4)ncc3[nH]2)c(Cl)c1
InChIInChI=1S/C15H13ClF2N6/c16-9-4-7(17)5-10(18)12(9)22-15-21-11-6-19-14(23-13(11)24-15)20-8-2-1-3-8/h4-6,8H,1-3H2,(H3,19,20,21,22,23,24)
InChIKeyHEIJSDRDGPXIHS-UHFFFAOYSA-N
MW350.76 g/mol
LogP3.99
Rot. Bonds4

About 8-N-(2-chloro-4,6-difluorophenyl)-2-N-cyclobutyl-7H-purine-2,8-diamine

8-N-(2-chloro-4,6-difluorophenyl)-2-N-cyclobutyl-7H-purine-2,8-diamine (PubChem CID 155021448) has the molecular formula C15H13ClF2N6 and a molecular weight of 350.76 g/mol. Its IUPAC name is 8-N-(2-chloro-4,6-difluorophenyl)-2-N-cyclobutyl-7H-purine-2,8-diamine.

Molecular Properties

Compound Name8-N-(2-chloro-4,6-difluorophenyl)-2-N-cyclobutyl-7H-purine-2,8-diamine
PubChem CID155021448
Molecular FormulaC15H13ClF2N6
Molecular Weight350.76 g/mol
Exact Mass350.09
IUPAC Name8-N-(2-chloro-4,6-difluorophenyl)-2-N-cyclobutyl-7H-purine-2,8-diamine
SMILESFc1cc(F)c(Nc2nc3nc(NC4CCC4)ncc3[nH]2)c(Cl)c1
InChIInChI=1S/C15H13ClF2N6/c16-9-4-7(17)5-10(18)12(9)22-15-21-11-6-19-14(23-13(11)24-15)20-8-2-1-3-8/h4-6,8H,1-3H2,(H3,19,20,21,22,23,24)
InChIKeyHEIJSDRDGPXIHS-UHFFFAOYSA-N
XLogP3.99
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.76
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-N-(2-chloro-4,6-difluorophenyl)-2-N-cyclobutyl-7H-purine-2,8-diamine?
The IUPAC name of 8-N-(2-chloro-4,6-difluorophenyl)-2-N-cyclobutyl-7H-purine-2,8-diamine (CID 155021448) is 8-N-(2-chloro-4,6-difluorophenyl)-2-N-cyclobutyl-7H-purine-2,8-diamine.
What is the SMILES notation for 8-N-(2-chloro-4,6-difluorophenyl)-2-N-cyclobutyl-7H-purine-2,8-diamine?
The canonical SMILES for 8-N-(2-chloro-4,6-difluorophenyl)-2-N-cyclobutyl-7H-purine-2,8-diamine is Fc1cc(F)c(Nc2nc3nc(NC4CCC4)ncc3[nH]2)c(Cl)c1.
What is the InChIKey of 8-N-(2-chloro-4,6-difluorophenyl)-2-N-cyclobutyl-7H-purine-2,8-diamine?
The InChIKey is HEIJSDRDGPXIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF2N6/c16-9-4-7(17)5-10(18)12(9)22-15-21-11-6-19-14(23-13(11)24-15)20-8-2-1-3-8/h4-6,8H,1-3H2,(H3,19,20,21,22,23,24).
What are the key properties of 8-N-(2-chloro-4,6-difluorophenyl)-2-N-cyclobutyl-7H-purine-2,8-diamine?
8-N-(2-chloro-4,6-difluorophenyl)-2-N-cyclobutyl-7H-purine-2,8-diamine has a molecular weight of 350.76 g/mol, XLogP of 3.99, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-(2-chloro-4,6-difluorophenyl)-2-N-cyclobutyl-7H-purine-2,8-diamine is sourced from PubChem (CID 155021448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).