N-[(2-chlorophenyl)methyl]-9-(2-cyclohexylethyl)-8-(2,3-difluorophenyl)purin-2-amine

C26H26ClF2N5 — CID 58155521

IUPACN-[(2-chlorophenyl)methyl]-9-(2-cyclohexylethyl)-8-(2,3-difluorophenyl)purin-2-amine
SMILESFc1cccc(-c2nc3cnc(NCc4ccccc4Cl)nc3n2CCC2CCCCC2)c1F
InChIInChI=1S/C26H26ClF2N5/c27-20-11-5-4-9-18(20)15-30-26-31-16-22-25(33-26)34(14-13-17-7-2-1-3-8-17)24(32-22)19-10-6-12-21(28)23(19)29/h4-6,9-12,16-17H,1-3,7-8,13-15H2,(H,30,31,33)
InChIKeyUZHCZHNMWDYNEO-UHFFFAOYSA-N
MW481.98 g/mol
LogP7.01
Rot. Bonds7

About N-[(2-chlorophenyl)methyl]-9-(2-cyclohexylethyl)-8-(2,3-difluorophenyl)purin-2-amine

N-[(2-chlorophenyl)methyl]-9-(2-cyclohexylethyl)-8-(2,3-difluorophenyl)purin-2-amine (PubChem CID 58155521) has the molecular formula C26H26ClF2N5 and a molecular weight of 481.98 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-9-(2-cyclohexylethyl)-8-(2,3-difluorophenyl)purin-2-amine.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-9-(2-cyclohexylethyl)-8-(2,3-difluorophenyl)purin-2-amine
PubChem CID58155521
Molecular FormulaC26H26ClF2N5
Molecular Weight481.98 g/mol
Exact Mass481.18
IUPAC NameN-[(2-chlorophenyl)methyl]-9-(2-cyclohexylethyl)-8-(2,3-difluorophenyl)purin-2-amine
SMILESFc1cccc(-c2nc3cnc(NCc4ccccc4Cl)nc3n2CCC2CCCCC2)c1F
InChIInChI=1S/C26H26ClF2N5/c27-20-11-5-4-9-18(20)15-30-26-31-16-22-25(33-26)34(14-13-17-7-2-1-3-8-17)24(32-22)19-10-6-12-21(28)23(19)29/h4-6,9-12,16-17H,1-3,7-8,13-15H2,(H,30,31,33)
InChIKeyUZHCZHNMWDYNEO-UHFFFAOYSA-N
XLogP7.01
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.98
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Arprinocid
CID 41574
9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)-6-(piperidin-1-yl)-9H-purine
CID 25190877
8-(2-Chlorophenylamino)-2-(2,6-difluorophenylamino)-9-ethyl-9H-purine-1,7-diium
CID 6852209
(7R,8R)-8-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydroimidazo(1,2-a:4,5-c')dipyridin-7-amine
CID 15953860
N-(2-chlorophenyl)-5-phenylimidazo[1,5-a]pyrazin-8-amine
CID 44563262
Diphenyl purine derivative 1
CID 71714624
2,4-Disubstituted Pyrimidine 2i
CID 5329422
6-(4-chlorophenyl)-7-methyl-5H-pyrrolo[2,3-b]pyrazine
CID 6538792
Aloisine B
CID 6538793
7-butyl-6-(4-chlorophenyl)-5H-pyrrolo[2,3-b]pyrazine
CID 6538794
2-(4-chlorophenyl)-6-phenyl-9H-purine
CID 11529627
9-(4-chlorophenyl)-N-cyclohexyl-8-(2,4-dichlorophenyl)-9H-purin-6-amine
CID 25190876

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-9-(2-cyclohexylethyl)-8-(2,3-difluorophenyl)purin-2-amine?
The IUPAC name of N-[(2-chlorophenyl)methyl]-9-(2-cyclohexylethyl)-8-(2,3-difluorophenyl)purin-2-amine (CID 58155521) is N-[(2-chlorophenyl)methyl]-9-(2-cyclohexylethyl)-8-(2,3-difluorophenyl)purin-2-amine.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-9-(2-cyclohexylethyl)-8-(2,3-difluorophenyl)purin-2-amine?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-9-(2-cyclohexylethyl)-8-(2,3-difluorophenyl)purin-2-amine is Fc1cccc(-c2nc3cnc(NCc4ccccc4Cl)nc3n2CCC2CCCCC2)c1F.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-9-(2-cyclohexylethyl)-8-(2,3-difluorophenyl)purin-2-amine?
The InChIKey is UZHCZHNMWDYNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF2N5/c27-20-11-5-4-9-18(20)15-30-26-31-16-22-25(33-26)34(14-13-17-7-2-1-3-8-17)24(32-22)19-10-6-12-21(28)23(19)29/h4-6,9-12,16-17H,1-3,7-8,13-15H2,(H,30,31,33).
What are the key properties of N-[(2-chlorophenyl)methyl]-9-(2-cyclohexylethyl)-8-(2,3-difluorophenyl)purin-2-amine?
N-[(2-chlorophenyl)methyl]-9-(2-cyclohexylethyl)-8-(2,3-difluorophenyl)purin-2-amine has a molecular weight of 481.98 g/mol, XLogP of 7.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-9-(2-cyclohexylethyl)-8-(2,3-difluorophenyl)purin-2-amine is sourced from PubChem (CID 58155521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).