6-chloro-8-[6-chloro-9-[(4-fluorophenyl)methyl]purin-8-yl]-9-[(4-fluorophenyl)methyl]purine

C24H14Cl2F2N8 — CID 46914412

IUPAC6-chloro-8-[6-chloro-9-[(4-fluorophenyl)methyl]purin-8-yl]-9-[(4-fluorophenyl)methyl]purine
SMILESFc1ccc(Cn2c(-c3nc4c(Cl)ncnc4n3Cc3ccc(F)cc3)nc3c(Cl)ncnc32)cc1
InChIInChI=1S/C24H14Cl2F2N8/c25-19-17-21(31-11-29-19)35(9-13-1-5-15(27)6-2-13)23(33-17)24-34-18-20(26)30-12-32-22(18)36(24)10-14-3-7-16(28)8-4-14/h1-8,11-12H,9-10H2
InChIKeyKTACWQXNQXKSJW-UHFFFAOYSA-N
MW523.33 g/mol
LogP5.31
Rot. Bonds5

About 6-chloro-8-[6-chloro-9-[(4-fluorophenyl)methyl]purin-8-yl]-9-[(4-fluorophenyl)methyl]purine

6-chloro-8-[6-chloro-9-[(4-fluorophenyl)methyl]purin-8-yl]-9-[(4-fluorophenyl)methyl]purine (PubChem CID 46914412) has the molecular formula C24H14Cl2F2N8 and a molecular weight of 523.33 g/mol. Its IUPAC name is 6-chloro-8-[6-chloro-9-[(4-fluorophenyl)methyl]purin-8-yl]-9-[(4-fluorophenyl)methyl]purine.

Molecular Properties

Compound Name6-chloro-8-[6-chloro-9-[(4-fluorophenyl)methyl]purin-8-yl]-9-[(4-fluorophenyl)methyl]purine
PubChem CID46914412
Molecular FormulaC24H14Cl2F2N8
Molecular Weight523.33 g/mol
Exact Mass522.07
IUPAC Name6-chloro-8-[6-chloro-9-[(4-fluorophenyl)methyl]purin-8-yl]-9-[(4-fluorophenyl)methyl]purine
SMILESFc1ccc(Cn2c(-c3nc4c(Cl)ncnc4n3Cc3ccc(F)cc3)nc3c(Cl)ncnc32)cc1
InChIInChI=1S/C24H14Cl2F2N8/c25-19-17-21(31-11-29-19)35(9-13-1-5-15(27)6-2-13)23(33-17)24-34-18-20(26)30-12-32-22(18)36(24)10-14-3-7-16(28)8-4-14/h1-8,11-12H,9-10H2
InChIKeyKTACWQXNQXKSJW-UHFFFAOYSA-N
XLogP5.31
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.33
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-[6-chloro-9-[(4-fluorophenyl)methyl]purin-8-yl]-9-[(4-fluorophenyl)methyl]purine?
The IUPAC name of 6-chloro-8-[6-chloro-9-[(4-fluorophenyl)methyl]purin-8-yl]-9-[(4-fluorophenyl)methyl]purine (CID 46914412) is 6-chloro-8-[6-chloro-9-[(4-fluorophenyl)methyl]purin-8-yl]-9-[(4-fluorophenyl)methyl]purine.
What is the SMILES notation for 6-chloro-8-[6-chloro-9-[(4-fluorophenyl)methyl]purin-8-yl]-9-[(4-fluorophenyl)methyl]purine?
The canonical SMILES for 6-chloro-8-[6-chloro-9-[(4-fluorophenyl)methyl]purin-8-yl]-9-[(4-fluorophenyl)methyl]purine is Fc1ccc(Cn2c(-c3nc4c(Cl)ncnc4n3Cc3ccc(F)cc3)nc3c(Cl)ncnc32)cc1.
What is the InChIKey of 6-chloro-8-[6-chloro-9-[(4-fluorophenyl)methyl]purin-8-yl]-9-[(4-fluorophenyl)methyl]purine?
The InChIKey is KTACWQXNQXKSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14Cl2F2N8/c25-19-17-21(31-11-29-19)35(9-13-1-5-15(27)6-2-13)23(33-17)24-34-18-20(26)30-12-32-22(18)36(24)10-14-3-7-16(28)8-4-14/h1-8,11-12H,9-10H2.
What are the key properties of 6-chloro-8-[6-chloro-9-[(4-fluorophenyl)methyl]purin-8-yl]-9-[(4-fluorophenyl)methyl]purine?
6-chloro-8-[6-chloro-9-[(4-fluorophenyl)methyl]purin-8-yl]-9-[(4-fluorophenyl)methyl]purine has a molecular weight of 523.33 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-[6-chloro-9-[(4-fluorophenyl)methyl]purin-8-yl]-9-[(4-fluorophenyl)methyl]purine is sourced from PubChem (CID 46914412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).