8-(2-chlorophenyl)-N-[(2-fluorophenyl)methyl]-9-(2-piperidin-3-ylethyl)purin-2-amine

C25H26ClFN6 — CID 58155812

IUPAC8-(2-chlorophenyl)-N-[(2-fluorophenyl)methyl]-9-(2-piperidin-3-ylethyl)purin-2-amine
SMILESFc1ccccc1CNc1ncc2nc(-c3ccccc3Cl)n(CCC3CCCNC3)c2n1
InChIInChI=1S/C25H26ClFN6/c26-20-9-3-2-8-19(20)23-31-22-16-30-25(29-15-18-7-1-4-10-21(18)27)32-24(22)33(23)13-11-17-6-5-12-28-14-17/h1-4,7-10,16-17,28H,5-6,11-15H2,(H,29,30,32)
InChIKeyPZZIYACNKLRZCL-UHFFFAOYSA-N
MW464.98 g/mol
LogP5.29
Rot. Bonds7

About 8-(2-chlorophenyl)-N-[(2-fluorophenyl)methyl]-9-(2-piperidin-3-ylethyl)purin-2-amine

8-(2-chlorophenyl)-N-[(2-fluorophenyl)methyl]-9-(2-piperidin-3-ylethyl)purin-2-amine (PubChem CID 58155812) has the molecular formula C25H26ClFN6 and a molecular weight of 464.98 g/mol. Its IUPAC name is 8-(2-chlorophenyl)-N-[(2-fluorophenyl)methyl]-9-(2-piperidin-3-ylethyl)purin-2-amine.

Molecular Properties

Compound Name8-(2-chlorophenyl)-N-[(2-fluorophenyl)methyl]-9-(2-piperidin-3-ylethyl)purin-2-amine
PubChem CID58155812
Molecular FormulaC25H26ClFN6
Molecular Weight464.98 g/mol
Exact Mass464.19
IUPAC Name8-(2-chlorophenyl)-N-[(2-fluorophenyl)methyl]-9-(2-piperidin-3-ylethyl)purin-2-amine
SMILESFc1ccccc1CNc1ncc2nc(-c3ccccc3Cl)n(CCC3CCCNC3)c2n1
InChIInChI=1S/C25H26ClFN6/c26-20-9-3-2-8-19(20)23-31-22-16-30-25(29-15-18-7-1-4-10-21(18)27)32-24(22)33(23)13-11-17-6-5-12-28-14-17/h1-4,7-10,16-17,28H,5-6,11-15H2,(H,29,30,32)
InChIKeyPZZIYACNKLRZCL-UHFFFAOYSA-N
XLogP5.29
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.98
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

8-(2-chlorophenyl)-N-[(2-fluorophenyl)methyl]-9-(piperidin-4-ylmethyl)purin-2-amine
CID 58155600
N-[(2-chlorophenyl)methyl]-8-(2,3-difluorophenyl)-9-(2-piperidin-4-ylethyl)purin-2-amine
CID 70794308
N-[(2-chlorophenyl)methyl]-9-(2-cyclohexylethyl)-8-(2,3-difluorophenyl)purin-2-amine
CID 58155521
8-(2-chloro-6-methylphenyl)-N-[(2-fluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine
CID 143663012
8-(2-chlorophenyl)-N-[(3,5-dichlorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine
CID 58155762
8-(2-chlorophenyl)-N-[(3,4-dichlorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine
CID 58155611
N-[(2-chlorophenyl)methyl]-9-(2-cyclohexylethyl)-8-(2,4-difluorophenyl)purin-2-amine
CID 58155702
8-(2,4-difluorophenyl)-N-[(2-fluorophenyl)methyl]-9-(2-piperidin-4-ylethyl)purin-2-amine
CID 70794269
8-(4-fluorophenyl)-N-[(2-fluorophenyl)methyl]-9-(2-piperidin-4-ylethyl)purin-2-amine
CID 58155510
4-[2-[(2-chlorophenyl)methylamino]-9-(2-piperidin-4-ylethyl)purin-8-yl]-3-fluorobenzonitrile
CID 58155874
N-[(5-chloro-2-fluorophenyl)methyl]-8-(2,6-dichlorophenyl)-9-(pyrrolidin-3-ylmethyl)purin-2-amine
CID 70794175
8-(2-chlorophenyl)-N-[(3-chlorophenyl)methyl]-9-[[(3R)-pyrrolidin-3-yl]methyl]purin-2-amine
CID 58155655

Frequently Asked Questions

What is the IUPAC name of 8-(2-chlorophenyl)-N-[(2-fluorophenyl)methyl]-9-(2-piperidin-3-ylethyl)purin-2-amine?
The IUPAC name of 8-(2-chlorophenyl)-N-[(2-fluorophenyl)methyl]-9-(2-piperidin-3-ylethyl)purin-2-amine (CID 58155812) is 8-(2-chlorophenyl)-N-[(2-fluorophenyl)methyl]-9-(2-piperidin-3-ylethyl)purin-2-amine.
What is the SMILES notation for 8-(2-chlorophenyl)-N-[(2-fluorophenyl)methyl]-9-(2-piperidin-3-ylethyl)purin-2-amine?
The canonical SMILES for 8-(2-chlorophenyl)-N-[(2-fluorophenyl)methyl]-9-(2-piperidin-3-ylethyl)purin-2-amine is Fc1ccccc1CNc1ncc2nc(-c3ccccc3Cl)n(CCC3CCCNC3)c2n1.
What is the InChIKey of 8-(2-chlorophenyl)-N-[(2-fluorophenyl)methyl]-9-(2-piperidin-3-ylethyl)purin-2-amine?
The InChIKey is PZZIYACNKLRZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN6/c26-20-9-3-2-8-19(20)23-31-22-16-30-25(29-15-18-7-1-4-10-21(18)27)32-24(22)33(23)13-11-17-6-5-12-28-14-17/h1-4,7-10,16-17,28H,5-6,11-15H2,(H,29,30,32).
What are the key properties of 8-(2-chlorophenyl)-N-[(2-fluorophenyl)methyl]-9-(2-piperidin-3-ylethyl)purin-2-amine?
8-(2-chlorophenyl)-N-[(2-fluorophenyl)methyl]-9-(2-piperidin-3-ylethyl)purin-2-amine has a molecular weight of 464.98 g/mol, XLogP of 5.29, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chlorophenyl)-N-[(2-fluorophenyl)methyl]-9-(2-piperidin-3-ylethyl)purin-2-amine is sourced from PubChem (CID 58155812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).