N-[(2-chlorophenyl)methyl]-9-(2-cyclohexylethyl)-8-(2,4-difluorophenyl)purin-2-amine

C26H26ClF2N5 — CID 58155702

IUPACN-[(2-chlorophenyl)methyl]-9-(2-cyclohexylethyl)-8-(2,4-difluorophenyl)purin-2-amine
SMILESFc1ccc(-c2nc3cnc(NCc4ccccc4Cl)nc3n2CCC2CCCCC2)c(F)c1
InChIInChI=1S/C26H26ClF2N5/c27-21-9-5-4-8-18(21)15-30-26-31-16-23-25(33-26)34(13-12-17-6-2-1-3-7-17)24(32-23)20-11-10-19(28)14-22(20)29/h4-5,8-11,14,16-17H,1-3,6-7,12-13,15H2,(H,30,31,33)
InChIKeyOAQFWJUURQNWJP-UHFFFAOYSA-N
MW481.98 g/mol
LogP7.01
Rot. Bonds7

About N-[(2-chlorophenyl)methyl]-9-(2-cyclohexylethyl)-8-(2,4-difluorophenyl)purin-2-amine

N-[(2-chlorophenyl)methyl]-9-(2-cyclohexylethyl)-8-(2,4-difluorophenyl)purin-2-amine (PubChem CID 58155702) 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-(2,4-difluorophenyl)purin-2-amine.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-9-(2-cyclohexylethyl)-8-(2,4-difluorophenyl)purin-2-amine
PubChem CID58155702
Molecular FormulaC26H26ClF2N5
Molecular Weight481.98 g/mol
Exact Mass481.18
IUPAC NameN-[(2-chlorophenyl)methyl]-9-(2-cyclohexylethyl)-8-(2,4-difluorophenyl)purin-2-amine
SMILESFc1ccc(-c2nc3cnc(NCc4ccccc4Cl)nc3n2CCC2CCCCC2)c(F)c1
InChIInChI=1S/C26H26ClF2N5/c27-21-9-5-4-8-18(21)15-30-26-31-16-23-25(33-26)34(13-12-17-6-2-1-3-7-17)24(32-23)20-11-10-19(28)14-22(20)29/h4-5,8-11,14,16-17H,1-3,6-7,12-13,15H2,(H,30,31,33)
InChIKeyOAQFWJUURQNWJP-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

N-[(2-chlorophenyl)methyl]-9-(2-cyclohexylethyl)-8-(2,3-difluorophenyl)purin-2-amine
CID 58155521
8-(2,4-difluorophenyl)-N-[(2-fluorophenyl)methyl]-9-(2-piperidin-4-ylethyl)purin-2-amine
CID 70794269
4-[2-[(2-chlorophenyl)methylamino]-9-(2-piperidin-4-ylethyl)purin-8-yl]-3-fluorobenzonitrile
CID 58155874
N-[(2-chlorophenyl)methyl]-8-(2,3-difluorophenyl)-9-(2-piperidin-4-ylethyl)purin-2-amine
CID 70794308
8-(2-chlorophenyl)-N-[(2-fluorophenyl)methyl]-9-(2-piperidin-3-ylethyl)purin-2-amine
CID 58155812
8-(4-fluorophenyl)-N-[(2-fluorophenyl)methyl]-9-(2-piperidin-4-ylethyl)purin-2-amine
CID 58155510
8-(2,6-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-9-(2-piperidin-4-ylethyl)purin-2-amine
CID 70794263
N-[(2-chlorophenyl)methyl]-8-(4-methylsulfonylphenyl)-9-(2-piperidin-4-ylethyl)purin-2-amine
CID 58155839
8-(2-chlorophenyl)-N-[(2-fluorophenyl)methyl]-9-(piperidin-4-ylmethyl)purin-2-amine
CID 58155600
N-benzyl-8-(2,6-dichlorophenyl)-9-(2-piperidin-4-ylethyl)purin-2-amine
CID 58155633
9-[4-(aminomethyl)cyclohexyl]-8-(2,6-dichlorophenyl)-N-[(2-fluorophenyl)methyl]purin-2-amine
CID 58155492
8-(2-chloro-6-methylphenyl)-N-[(2-fluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine
CID 143663012

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-9-(2-cyclohexylethyl)-8-(2,4-difluorophenyl)purin-2-amine?
The IUPAC name of N-[(2-chlorophenyl)methyl]-9-(2-cyclohexylethyl)-8-(2,4-difluorophenyl)purin-2-amine (CID 58155702) is N-[(2-chlorophenyl)methyl]-9-(2-cyclohexylethyl)-8-(2,4-difluorophenyl)purin-2-amine.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-9-(2-cyclohexylethyl)-8-(2,4-difluorophenyl)purin-2-amine?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-9-(2-cyclohexylethyl)-8-(2,4-difluorophenyl)purin-2-amine is Fc1ccc(-c2nc3cnc(NCc4ccccc4Cl)nc3n2CCC2CCCCC2)c(F)c1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-9-(2-cyclohexylethyl)-8-(2,4-difluorophenyl)purin-2-amine?
The InChIKey is OAQFWJUURQNWJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF2N5/c27-21-9-5-4-8-18(21)15-30-26-31-16-23-25(33-26)34(13-12-17-6-2-1-3-7-17)24(32-23)20-11-10-19(28)14-22(20)29/h4-5,8-11,14,16-17H,1-3,6-7,12-13,15H2,(H,30,31,33).
What are the key properties of N-[(2-chlorophenyl)methyl]-9-(2-cyclohexylethyl)-8-(2,4-difluorophenyl)purin-2-amine?
N-[(2-chlorophenyl)methyl]-9-(2-cyclohexylethyl)-8-(2,4-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-(2,4-difluorophenyl)purin-2-amine is sourced from PubChem (CID 58155702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).