8-(2,6-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-9-(2-piperidin-4-ylethyl)purin-2-amine

C25H25Cl2FN6 — CID 70794263

IUPAC8-(2,6-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-9-(2-piperidin-4-ylethyl)purin-2-amine
SMILESFc1ccc(CNc2ncc3nc(-c4c(Cl)cccc4Cl)n(CCC4CCNCC4)c3n2)cc1
InChIInChI=1S/C25H25Cl2FN6/c26-19-2-1-3-20(27)22(19)24-32-21-15-31-25(30-14-17-4-6-18(28)7-5-17)33-23(21)34(24)13-10-16-8-11-29-12-9-16/h1-7,15-16,29H,8-14H2,(H,30,31,33)
InChIKeyZPWDJZSQQUFDGK-UHFFFAOYSA-N
MW499.42 g/mol
LogP5.94
Rot. Bonds7

About 8-(2,6-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-9-(2-piperidin-4-ylethyl)purin-2-amine

8-(2,6-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-9-(2-piperidin-4-ylethyl)purin-2-amine (PubChem CID 70794263) has the molecular formula C25H25Cl2FN6 and a molecular weight of 499.42 g/mol. Its IUPAC name is 8-(2,6-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-9-(2-piperidin-4-ylethyl)purin-2-amine.

Molecular Properties

Compound Name8-(2,6-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-9-(2-piperidin-4-ylethyl)purin-2-amine
PubChem CID70794263
Molecular FormulaC25H25Cl2FN6
Molecular Weight499.42 g/mol
Exact Mass498.15
IUPAC Name8-(2,6-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-9-(2-piperidin-4-ylethyl)purin-2-amine
SMILESFc1ccc(CNc2ncc3nc(-c4c(Cl)cccc4Cl)n(CCC4CCNCC4)c3n2)cc1
InChIInChI=1S/C25H25Cl2FN6/c26-19-2-1-3-20(27)22(19)24-32-21-15-31-25(30-14-17-4-6-18(28)7-5-17)33-23(21)34(24)13-10-16-8-11-29-12-9-16/h1-7,15-16,29H,8-14H2,(H,30,31,33)
InChIKeyZPWDJZSQQUFDGK-UHFFFAOYSA-N
XLogP5.94
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.42
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(2,6-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-9-(2-piperidin-4-ylethyl)purin-2-amine?
The IUPAC name of 8-(2,6-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-9-(2-piperidin-4-ylethyl)purin-2-amine (CID 70794263) is 8-(2,6-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-9-(2-piperidin-4-ylethyl)purin-2-amine.
What is the SMILES notation for 8-(2,6-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-9-(2-piperidin-4-ylethyl)purin-2-amine?
The canonical SMILES for 8-(2,6-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-9-(2-piperidin-4-ylethyl)purin-2-amine is Fc1ccc(CNc2ncc3nc(-c4c(Cl)cccc4Cl)n(CCC4CCNCC4)c3n2)cc1.
What is the InChIKey of 8-(2,6-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-9-(2-piperidin-4-ylethyl)purin-2-amine?
The InChIKey is ZPWDJZSQQUFDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2FN6/c26-19-2-1-3-20(27)22(19)24-32-21-15-31-25(30-14-17-4-6-18(28)7-5-17)33-23(21)34(24)13-10-16-8-11-29-12-9-16/h1-7,15-16,29H,8-14H2,(H,30,31,33).
What are the key properties of 8-(2,6-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-9-(2-piperidin-4-ylethyl)purin-2-amine?
8-(2,6-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-9-(2-piperidin-4-ylethyl)purin-2-amine has a molecular weight of 499.42 g/mol, XLogP of 5.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,6-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-9-(2-piperidin-4-ylethyl)purin-2-amine is sourced from PubChem (CID 70794263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).