2-N-(4-aminocyclohexyl)-9-(3-fluorophenyl)-6-N-(4-methylsulfonylphenyl)purine-2,6-diamine

C24H26FN7O2S — CID 25024361

IUPAC2-N-(4-aminocyclohexyl)-9-(3-fluorophenyl)-6-N-(4-methylsulfonylphenyl)purine-2,6-diamine
SMILESCS(=O)(=O)c1ccc(Nc2nc(NC3CCC(N)CC3)nc3c2ncn3-c2cccc(F)c2)cc1
InChIInChI=1S/C24H26FN7O2S/c1-35(33,34)20-11-9-17(10-12-20)28-22-21-23(32(14-27-21)19-4-2-3-15(25)13-19)31-24(30-22)29-18-7-5-16(26)6-8-18/h2-4,9-14,16,18H,5-8,26H2,1H3,(H2,28,29,30,31)
InChIKeyITXWOSYKFPTYNR-UHFFFAOYSA-N
MW495.58 g/mol
LogP3.78
Rot. Bonds6

About 2-N-(4-aminocyclohexyl)-9-(3-fluorophenyl)-6-N-(4-methylsulfonylphenyl)purine-2,6-diamine

2-N-(4-aminocyclohexyl)-9-(3-fluorophenyl)-6-N-(4-methylsulfonylphenyl)purine-2,6-diamine (PubChem CID 25024361) has the molecular formula C24H26FN7O2S and a molecular weight of 495.58 g/mol. Its IUPAC name is 2-N-(4-aminocyclohexyl)-9-(3-fluorophenyl)-6-N-(4-methylsulfonylphenyl)purine-2,6-diamine.

Molecular Properties

Compound Name2-N-(4-aminocyclohexyl)-9-(3-fluorophenyl)-6-N-(4-methylsulfonylphenyl)purine-2,6-diamine
PubChem CID25024361
Molecular FormulaC24H26FN7O2S
Molecular Weight495.58 g/mol
Exact Mass495.19
IUPAC Name2-N-(4-aminocyclohexyl)-9-(3-fluorophenyl)-6-N-(4-methylsulfonylphenyl)purine-2,6-diamine
SMILESCS(=O)(=O)c1ccc(Nc2nc(NC3CCC(N)CC3)nc3c2ncn3-c2cccc(F)c2)cc1
InChIInChI=1S/C24H26FN7O2S/c1-35(33,34)20-11-9-17(10-12-20)28-22-21-23(32(14-27-21)19-4-2-3-15(25)13-19)31-24(30-22)29-18-7-5-16(26)6-8-18/h2-4,9-14,16,18H,5-8,26H2,1H3,(H2,28,29,30,31)
InChIKeyITXWOSYKFPTYNR-UHFFFAOYSA-N
XLogP3.78
TPSA127.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-aminocyclohexyl)-9-(3-fluorophenyl)-6-N-(4-methylsulfonylphenyl)purine-2,6-diamine?
The IUPAC name of 2-N-(4-aminocyclohexyl)-9-(3-fluorophenyl)-6-N-(4-methylsulfonylphenyl)purine-2,6-diamine (CID 25024361) is 2-N-(4-aminocyclohexyl)-9-(3-fluorophenyl)-6-N-(4-methylsulfonylphenyl)purine-2,6-diamine.
What is the SMILES notation for 2-N-(4-aminocyclohexyl)-9-(3-fluorophenyl)-6-N-(4-methylsulfonylphenyl)purine-2,6-diamine?
The canonical SMILES for 2-N-(4-aminocyclohexyl)-9-(3-fluorophenyl)-6-N-(4-methylsulfonylphenyl)purine-2,6-diamine is CS(=O)(=O)c1ccc(Nc2nc(NC3CCC(N)CC3)nc3c2ncn3-c2cccc(F)c2)cc1.
What is the InChIKey of 2-N-(4-aminocyclohexyl)-9-(3-fluorophenyl)-6-N-(4-methylsulfonylphenyl)purine-2,6-diamine?
The InChIKey is ITXWOSYKFPTYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN7O2S/c1-35(33,34)20-11-9-17(10-12-20)28-22-21-23(32(14-27-21)19-4-2-3-15(25)13-19)31-24(30-22)29-18-7-5-16(26)6-8-18/h2-4,9-14,16,18H,5-8,26H2,1H3,(H2,28,29,30,31).
What are the key properties of 2-N-(4-aminocyclohexyl)-9-(3-fluorophenyl)-6-N-(4-methylsulfonylphenyl)purine-2,6-diamine?
2-N-(4-aminocyclohexyl)-9-(3-fluorophenyl)-6-N-(4-methylsulfonylphenyl)purine-2,6-diamine has a molecular weight of 495.58 g/mol, XLogP of 3.78, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-aminocyclohexyl)-9-(3-fluorophenyl)-6-N-(4-methylsulfonylphenyl)purine-2,6-diamine is sourced from PubChem (CID 25024361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).