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

C25H25F3N6 — CID 70794269

IUPAC8-(2,4-difluorophenyl)-N-[(2-fluorophenyl)methyl]-9-(2-piperidin-4-ylethyl)purin-2-amine
SMILESFc1ccc(-c2nc3cnc(NCc4ccccc4F)nc3n2CCC2CCNCC2)c(F)c1
InChIInChI=1S/C25H25F3N6/c26-18-5-6-19(21(28)13-18)23-32-22-15-31-25(30-14-17-3-1-2-4-20(17)27)33-24(22)34(23)12-9-16-7-10-29-11-8-16/h1-6,13,15-16,29H,7-12,14H2,(H,30,31,33)
InChIKeyOHKRXLFDLVOXRQ-UHFFFAOYSA-N
MW466.51 g/mol
LogP4.91
Rot. Bonds7

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

8-(2,4-difluorophenyl)-N-[(2-fluorophenyl)methyl]-9-(2-piperidin-4-ylethyl)purin-2-amine (PubChem CID 70794269) has the molecular formula C25H25F3N6 and a molecular weight of 466.51 g/mol. Its IUPAC name is 8-(2,4-difluorophenyl)-N-[(2-fluorophenyl)methyl]-9-(2-piperidin-4-ylethyl)purin-2-amine.

Molecular Properties

Compound Name8-(2,4-difluorophenyl)-N-[(2-fluorophenyl)methyl]-9-(2-piperidin-4-ylethyl)purin-2-amine
PubChem CID70794269
Molecular FormulaC25H25F3N6
Molecular Weight466.51 g/mol
Exact Mass466.21
IUPAC Name8-(2,4-difluorophenyl)-N-[(2-fluorophenyl)methyl]-9-(2-piperidin-4-ylethyl)purin-2-amine
SMILESFc1ccc(-c2nc3cnc(NCc4ccccc4F)nc3n2CCC2CCNCC2)c(F)c1
InChIInChI=1S/C25H25F3N6/c26-18-5-6-19(21(28)13-18)23-32-22-15-31-25(30-14-17-3-1-2-4-20(17)27)33-24(22)34(23)12-9-16-7-10-29-11-8-16/h1-6,13,15-16,29H,7-12,14H2,(H,30,31,33)
InChIKeyOHKRXLFDLVOXRQ-UHFFFAOYSA-N
XLogP4.91
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

8-(4-fluorophenyl)-N-[(2-fluorophenyl)methyl]-9-(2-piperidin-4-ylethyl)purin-2-amine
CID 58155510
N-[(2-chlorophenyl)methyl]-9-(2-cyclohexylethyl)-8-(2,4-difluorophenyl)purin-2-amine
CID 58155702
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-(piperidin-4-ylmethyl)purin-2-amine
CID 58155600
8-(2-chlorophenyl)-N-[(2-fluorophenyl)methyl]-9-(2-piperidin-3-ylethyl)purin-2-amine
CID 58155812
8-(2-fluorophenyl)-N-[(2-fluorophenyl)methyl]-9-piperidin-4-ylpurin-2-amine
CID 58155619
8-(2,6-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-9-(2-piperidin-4-ylethyl)purin-2-amine
CID 70794263
N-[(2-chlorophenyl)methyl]-9-(2-cyclohexylethyl)-8-(2,3-difluorophenyl)purin-2-amine
CID 58155521
8-(2,3-difluorophenyl)-N-[(2-fluorophenyl)methyl]-9-piperidin-4-ylpurin-2-amine
CID 58155511
N-benzyl-8-(2,6-dichlorophenyl)-9-(2-piperidin-4-ylethyl)purin-2-amine
CID 58155633
N-[(2-chlorophenyl)methyl]-8-(4-methylsulfonylphenyl)-9-(2-piperidin-4-ylethyl)purin-2-amine
CID 58155839

Frequently Asked Questions

What is the IUPAC name of 8-(2,4-difluorophenyl)-N-[(2-fluorophenyl)methyl]-9-(2-piperidin-4-ylethyl)purin-2-amine?
The IUPAC name of 8-(2,4-difluorophenyl)-N-[(2-fluorophenyl)methyl]-9-(2-piperidin-4-ylethyl)purin-2-amine (CID 70794269) is 8-(2,4-difluorophenyl)-N-[(2-fluorophenyl)methyl]-9-(2-piperidin-4-ylethyl)purin-2-amine.
What is the SMILES notation for 8-(2,4-difluorophenyl)-N-[(2-fluorophenyl)methyl]-9-(2-piperidin-4-ylethyl)purin-2-amine?
The canonical SMILES for 8-(2,4-difluorophenyl)-N-[(2-fluorophenyl)methyl]-9-(2-piperidin-4-ylethyl)purin-2-amine is Fc1ccc(-c2nc3cnc(NCc4ccccc4F)nc3n2CCC2CCNCC2)c(F)c1.
What is the InChIKey of 8-(2,4-difluorophenyl)-N-[(2-fluorophenyl)methyl]-9-(2-piperidin-4-ylethyl)purin-2-amine?
The InChIKey is OHKRXLFDLVOXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N6/c26-18-5-6-19(21(28)13-18)23-32-22-15-31-25(30-14-17-3-1-2-4-20(17)27)33-24(22)34(23)12-9-16-7-10-29-11-8-16/h1-6,13,15-16,29H,7-12,14H2,(H,30,31,33).
What are the key properties of 8-(2,4-difluorophenyl)-N-[(2-fluorophenyl)methyl]-9-(2-piperidin-4-ylethyl)purin-2-amine?
8-(2,4-difluorophenyl)-N-[(2-fluorophenyl)methyl]-9-(2-piperidin-4-ylethyl)purin-2-amine has a molecular weight of 466.51 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,4-difluorophenyl)-N-[(2-fluorophenyl)methyl]-9-(2-piperidin-4-ylethyl)purin-2-amine is sourced from PubChem (CID 70794269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).