8-N-(3-chlorophenyl)-2-N-(4-methyloxan-4-yl)-9-(4-methylphenyl)purine-2,8-diamine

C24H25ClN6O — CID 145413166

IUPAC8-N-(3-chlorophenyl)-2-N-(4-methyloxan-4-yl)-9-(4-methylphenyl)purine-2,8-diamine
SMILESCc1ccc(-n2c(Nc3cccc(Cl)c3)nc3cnc(NC4(C)CCOCC4)nc32)cc1
InChIInChI=1S/C24H25ClN6O/c1-16-6-8-19(9-7-16)31-21-20(28-23(31)27-18-5-3-4-17(25)14-18)15-26-22(29-21)30-24(2)10-12-32-13-11-24/h3-9,14-15H,10-13H2,1-2H3,(H,27,28)(H,26,29,30)
InChIKeyNVYPHDQFTMHAPS-UHFFFAOYSA-N
MW448.96 g/mol
LogP5.50
Rot. Bonds5

About 8-N-(3-chlorophenyl)-2-N-(4-methyloxan-4-yl)-9-(4-methylphenyl)purine-2,8-diamine

8-N-(3-chlorophenyl)-2-N-(4-methyloxan-4-yl)-9-(4-methylphenyl)purine-2,8-diamine (PubChem CID 145413166) has the molecular formula C24H25ClN6O and a molecular weight of 448.96 g/mol. Its IUPAC name is 8-N-(3-chlorophenyl)-2-N-(4-methyloxan-4-yl)-9-(4-methylphenyl)purine-2,8-diamine.

Molecular Properties

Compound Name8-N-(3-chlorophenyl)-2-N-(4-methyloxan-4-yl)-9-(4-methylphenyl)purine-2,8-diamine
PubChem CID145413166
Molecular FormulaC24H25ClN6O
Molecular Weight448.96 g/mol
Exact Mass448.18
IUPAC Name8-N-(3-chlorophenyl)-2-N-(4-methyloxan-4-yl)-9-(4-methylphenyl)purine-2,8-diamine
SMILESCc1ccc(-n2c(Nc3cccc(Cl)c3)nc3cnc(NC4(C)CCOCC4)nc32)cc1
InChIInChI=1S/C24H25ClN6O/c1-16-6-8-19(9-7-16)31-21-20(28-23(31)27-18-5-3-4-17(25)14-18)15-26-22(29-21)30-24(2)10-12-32-13-11-24/h3-9,14-15H,10-13H2,1-2H3,(H,27,28)(H,26,29,30)
InChIKeyNVYPHDQFTMHAPS-UHFFFAOYSA-N
XLogP5.50
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.96
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

9-(3,5-dichlorophenyl)-2-N-(4-methyloxan-4-yl)purine-2,8-diamine
CID 145413202
8-N-(3-chloro-5-fluorophenyl)-9-(4-methylcyclohexyl)-2-N-(4-methyloxan-4-yl)purine-2,8-diamine
CID 139513808
9-(4-aminocyclohexyl)-N-(3-chlorophenyl)-2-[(4-methyloxan-4-yl)methyl]purin-8-amine
CID 147080526
8-N-[4-(fluoromethyl)phenyl]-9-(4-methylcyclohexyl)-2-N-(4-methyloxan-4-yl)purine-2,8-diamine
CID 145413204
4-N-(3-chlorophenyl)-2-N,5-dimethylpyrimidine-2,4-diamine
CID 80761118
8-N-(2,3-difluorophenyl)-2-N-(4-methyloxan-4-yl)-7H-purine-2,8-diamine
CID 140821862
4-[8-(3-chloroanilino)-2-(cyclopentylamino)purin-9-yl]cyclohexane-1-carboxamide
CID 121253798
N-(3-chlorophenyl)-1-methylimidazol-2-amine
CID 68890475
N-[3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]phenyl]acetamide
CID 162660877
N-(3-chlorophenyl)-2-methyl-6-morpholin-4-ylpyrimidin-4-amine
CID 112869918
2-(3-chloroanilino)-N-[(4-methylphenyl)methyl]pyrimidine-5-carboxamide
CID 109256149
5-chloro-2-N-methyl-4-N-(3-methylphenyl)pyrimidine-2,4-diamine
CID 80755325

Frequently Asked Questions

What is the IUPAC name of 8-N-(3-chlorophenyl)-2-N-(4-methyloxan-4-yl)-9-(4-methylphenyl)purine-2,8-diamine?
The IUPAC name of 8-N-(3-chlorophenyl)-2-N-(4-methyloxan-4-yl)-9-(4-methylphenyl)purine-2,8-diamine (CID 145413166) is 8-N-(3-chlorophenyl)-2-N-(4-methyloxan-4-yl)-9-(4-methylphenyl)purine-2,8-diamine.
What is the SMILES notation for 8-N-(3-chlorophenyl)-2-N-(4-methyloxan-4-yl)-9-(4-methylphenyl)purine-2,8-diamine?
The canonical SMILES for 8-N-(3-chlorophenyl)-2-N-(4-methyloxan-4-yl)-9-(4-methylphenyl)purine-2,8-diamine is Cc1ccc(-n2c(Nc3cccc(Cl)c3)nc3cnc(NC4(C)CCOCC4)nc32)cc1.
What is the InChIKey of 8-N-(3-chlorophenyl)-2-N-(4-methyloxan-4-yl)-9-(4-methylphenyl)purine-2,8-diamine?
The InChIKey is NVYPHDQFTMHAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN6O/c1-16-6-8-19(9-7-16)31-21-20(28-23(31)27-18-5-3-4-17(25)14-18)15-26-22(29-21)30-24(2)10-12-32-13-11-24/h3-9,14-15H,10-13H2,1-2H3,(H,27,28)(H,26,29,30).
What are the key properties of 8-N-(3-chlorophenyl)-2-N-(4-methyloxan-4-yl)-9-(4-methylphenyl)purine-2,8-diamine?
8-N-(3-chlorophenyl)-2-N-(4-methyloxan-4-yl)-9-(4-methylphenyl)purine-2,8-diamine has a molecular weight of 448.96 g/mol, XLogP of 5.50, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-(3-chlorophenyl)-2-N-(4-methyloxan-4-yl)-9-(4-methylphenyl)purine-2,8-diamine is sourced from PubChem (CID 145413166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).