8-(2-chlorophenyl)-N-[(2-fluorophenyl)methyl]-9-(piperidin-4-ylmethyl)purin-2-amine

C24H24ClFN6 — CID 58155600

IUPAC8-(2-chlorophenyl)-N-[(2-fluorophenyl)methyl]-9-(piperidin-4-ylmethyl)purin-2-amine
SMILESFc1ccccc1CNc1ncc2nc(-c3ccccc3Cl)n(CC3CCNCC3)c2n1
InChIInChI=1S/C24H24ClFN6/c25-19-7-3-2-6-18(19)22-30-21-14-29-24(28-13-17-5-1-4-8-20(17)26)31-23(21)32(22)15-16-9-11-27-12-10-16/h1-8,14,16,27H,9-13,15H2,(H,28,29,31)
InChIKeyXUKQKFFOVKTIJZ-UHFFFAOYSA-N
MW450.95 g/mol
LogP4.90
Rot. Bonds6

About 8-(2-chlorophenyl)-N-[(2-fluorophenyl)methyl]-9-(piperidin-4-ylmethyl)purin-2-amine

8-(2-chlorophenyl)-N-[(2-fluorophenyl)methyl]-9-(piperidin-4-ylmethyl)purin-2-amine (PubChem CID 58155600) has the molecular formula C24H24ClFN6 and a molecular weight of 450.95 g/mol. Its IUPAC name is 8-(2-chlorophenyl)-N-[(2-fluorophenyl)methyl]-9-(piperidin-4-ylmethyl)purin-2-amine.

Molecular Properties

Compound Name8-(2-chlorophenyl)-N-[(2-fluorophenyl)methyl]-9-(piperidin-4-ylmethyl)purin-2-amine
PubChem CID58155600
Molecular FormulaC24H24ClFN6
Molecular Weight450.95 g/mol
Exact Mass450.17
IUPAC Name8-(2-chlorophenyl)-N-[(2-fluorophenyl)methyl]-9-(piperidin-4-ylmethyl)purin-2-amine
SMILESFc1ccccc1CNc1ncc2nc(-c3ccccc3Cl)n(CC3CCNCC3)c2n1
InChIInChI=1S/C24H24ClFN6/c25-19-7-3-2-6-18(19)22-30-21-14-29-24(28-13-17-5-1-4-8-20(17)26)31-23(21)32(22)15-16-9-11-27-12-10-16/h1-8,14,16,27H,9-13,15H2,(H,28,29,31)
InChIKeyXUKQKFFOVKTIJZ-UHFFFAOYSA-N
XLogP4.90
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.95
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(2-chlorophenyl)-N-[(2-fluorophenyl)methyl]-9-(piperidin-4-ylmethyl)purin-2-amine?
The IUPAC name of 8-(2-chlorophenyl)-N-[(2-fluorophenyl)methyl]-9-(piperidin-4-ylmethyl)purin-2-amine (CID 58155600) is 8-(2-chlorophenyl)-N-[(2-fluorophenyl)methyl]-9-(piperidin-4-ylmethyl)purin-2-amine.
What is the SMILES notation for 8-(2-chlorophenyl)-N-[(2-fluorophenyl)methyl]-9-(piperidin-4-ylmethyl)purin-2-amine?
The canonical SMILES for 8-(2-chlorophenyl)-N-[(2-fluorophenyl)methyl]-9-(piperidin-4-ylmethyl)purin-2-amine is Fc1ccccc1CNc1ncc2nc(-c3ccccc3Cl)n(CC3CCNCC3)c2n1.
What is the InChIKey of 8-(2-chlorophenyl)-N-[(2-fluorophenyl)methyl]-9-(piperidin-4-ylmethyl)purin-2-amine?
The InChIKey is XUKQKFFOVKTIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN6/c25-19-7-3-2-6-18(19)22-30-21-14-29-24(28-13-17-5-1-4-8-20(17)26)31-23(21)32(22)15-16-9-11-27-12-10-16/h1-8,14,16,27H,9-13,15H2,(H,28,29,31).
What are the key properties of 8-(2-chlorophenyl)-N-[(2-fluorophenyl)methyl]-9-(piperidin-4-ylmethyl)purin-2-amine?
8-(2-chlorophenyl)-N-[(2-fluorophenyl)methyl]-9-(piperidin-4-ylmethyl)purin-2-amine has a molecular weight of 450.95 g/mol, XLogP of 4.90, 6 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-(piperidin-4-ylmethyl)purin-2-amine is sourced from PubChem (CID 58155600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).