8-(2,3-difluorophenyl)-N-[(2-fluorophenyl)methyl]-9-piperidin-4-ylpurin-2-amine

C23H21F3N6 — CID 58155511

IUPAC8-(2,3-difluorophenyl)-N-[(2-fluorophenyl)methyl]-9-piperidin-4-ylpurin-2-amine
SMILESFc1ccccc1CNc1ncc2nc(-c3cccc(F)c3F)n(C3CCNCC3)c2n1
InChIInChI=1S/C23H21F3N6/c24-17-6-2-1-4-14(17)12-28-23-29-13-19-22(31-23)32(15-8-10-27-11-9-15)21(30-19)16-5-3-7-18(25)20(16)26/h1-7,13,15,27H,8-12H2,(H,28,29,31)
InChIKeyBRBFNUKHHVNGTR-UHFFFAOYSA-N
MW438.46 g/mol
LogP4.45
Rot. Bonds5

About 8-(2,3-difluorophenyl)-N-[(2-fluorophenyl)methyl]-9-piperidin-4-ylpurin-2-amine

8-(2,3-difluorophenyl)-N-[(2-fluorophenyl)methyl]-9-piperidin-4-ylpurin-2-amine (PubChem CID 58155511) has the molecular formula C23H21F3N6 and a molecular weight of 438.46 g/mol. Its IUPAC name is 8-(2,3-difluorophenyl)-N-[(2-fluorophenyl)methyl]-9-piperidin-4-ylpurin-2-amine.

Molecular Properties

Compound Name8-(2,3-difluorophenyl)-N-[(2-fluorophenyl)methyl]-9-piperidin-4-ylpurin-2-amine
PubChem CID58155511
Molecular FormulaC23H21F3N6
Molecular Weight438.46 g/mol
Exact Mass438.18
IUPAC Name8-(2,3-difluorophenyl)-N-[(2-fluorophenyl)methyl]-9-piperidin-4-ylpurin-2-amine
SMILESFc1ccccc1CNc1ncc2nc(-c3cccc(F)c3F)n(C3CCNCC3)c2n1
InChIInChI=1S/C23H21F3N6/c24-17-6-2-1-4-14(17)12-28-23-29-13-19-22(31-23)32(15-8-10-27-11-9-15)21(30-19)16-5-3-7-18(25)20(16)26/h1-7,13,15,27H,8-12H2,(H,28,29,31)
InChIKeyBRBFNUKHHVNGTR-UHFFFAOYSA-N
XLogP4.45
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(2,3-difluorophenyl)-N-[(2-fluorophenyl)methyl]-9-piperidin-4-ylpurin-2-amine?
The IUPAC name of 8-(2,3-difluorophenyl)-N-[(2-fluorophenyl)methyl]-9-piperidin-4-ylpurin-2-amine (CID 58155511) is 8-(2,3-difluorophenyl)-N-[(2-fluorophenyl)methyl]-9-piperidin-4-ylpurin-2-amine.
What is the SMILES notation for 8-(2,3-difluorophenyl)-N-[(2-fluorophenyl)methyl]-9-piperidin-4-ylpurin-2-amine?
The canonical SMILES for 8-(2,3-difluorophenyl)-N-[(2-fluorophenyl)methyl]-9-piperidin-4-ylpurin-2-amine is Fc1ccccc1CNc1ncc2nc(-c3cccc(F)c3F)n(C3CCNCC3)c2n1.
What is the InChIKey of 8-(2,3-difluorophenyl)-N-[(2-fluorophenyl)methyl]-9-piperidin-4-ylpurin-2-amine?
The InChIKey is BRBFNUKHHVNGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6/c24-17-6-2-1-4-14(17)12-28-23-29-13-19-22(31-23)32(15-8-10-27-11-9-15)21(30-19)16-5-3-7-18(25)20(16)26/h1-7,13,15,27H,8-12H2,(H,28,29,31).
What are the key properties of 8-(2,3-difluorophenyl)-N-[(2-fluorophenyl)methyl]-9-piperidin-4-ylpurin-2-amine?
8-(2,3-difluorophenyl)-N-[(2-fluorophenyl)methyl]-9-piperidin-4-ylpurin-2-amine has a molecular weight of 438.46 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,3-difluorophenyl)-N-[(2-fluorophenyl)methyl]-9-piperidin-4-ylpurin-2-amine is sourced from PubChem (CID 58155511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).