9-[(2,4-dimethoxyphenyl)methyl]-N-(4-fluorophenyl)-8-pyridin-4-ylpurin-2-amine

C25H21FN6O2 — CID 58441997

IUPAC9-[(2,4-dimethoxyphenyl)methyl]-N-(4-fluorophenyl)-8-pyridin-4-ylpurin-2-amine
SMILESCOc1ccc(Cn2c(-c3ccncc3)nc3cnc(Nc4ccc(F)cc4)nc32)c(OC)c1
InChIInChI=1S/C25H21FN6O2/c1-33-20-8-3-17(22(13-20)34-2)15-32-23(16-9-11-27-12-10-16)30-21-14-28-25(31-24(21)32)29-19-6-4-18(26)5-7-19/h3-14H,15H2,1-2H3,(H,28,29,31)
InChIKeyZYSXILVXKJTJKB-UHFFFAOYSA-N
MW456.48 g/mol
LogP4.84
Rot. Bonds7

About 9-[(2,4-dimethoxyphenyl)methyl]-N-(4-fluorophenyl)-8-pyridin-4-ylpurin-2-amine

9-[(2,4-dimethoxyphenyl)methyl]-N-(4-fluorophenyl)-8-pyridin-4-ylpurin-2-amine (PubChem CID 58441997) has the molecular formula C25H21FN6O2 and a molecular weight of 456.48 g/mol. Its IUPAC name is 9-[(2,4-dimethoxyphenyl)methyl]-N-(4-fluorophenyl)-8-pyridin-4-ylpurin-2-amine.

Molecular Properties

Compound Name9-[(2,4-dimethoxyphenyl)methyl]-N-(4-fluorophenyl)-8-pyridin-4-ylpurin-2-amine
PubChem CID58441997
Molecular FormulaC25H21FN6O2
Molecular Weight456.48 g/mol
Exact Mass456.17
IUPAC Name9-[(2,4-dimethoxyphenyl)methyl]-N-(4-fluorophenyl)-8-pyridin-4-ylpurin-2-amine
SMILESCOc1ccc(Cn2c(-c3ccncc3)nc3cnc(Nc4ccc(F)cc4)nc32)c(OC)c1
InChIInChI=1S/C25H21FN6O2/c1-33-20-8-3-17(22(13-20)34-2)15-32-23(16-9-11-27-12-10-16)30-21-14-28-25(31-24(21)32)29-19-6-4-18(26)5-7-19/h3-14H,15H2,1-2H3,(H,28,29,31)
InChIKeyZYSXILVXKJTJKB-UHFFFAOYSA-N
XLogP4.84
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-[(2,4-dimethoxyphenyl)methyl]-N-(4-fluorophenyl)-8-pyridin-4-ylpurin-2-amine?
The IUPAC name of 9-[(2,4-dimethoxyphenyl)methyl]-N-(4-fluorophenyl)-8-pyridin-4-ylpurin-2-amine (CID 58441997) is 9-[(2,4-dimethoxyphenyl)methyl]-N-(4-fluorophenyl)-8-pyridin-4-ylpurin-2-amine.
What is the SMILES notation for 9-[(2,4-dimethoxyphenyl)methyl]-N-(4-fluorophenyl)-8-pyridin-4-ylpurin-2-amine?
The canonical SMILES for 9-[(2,4-dimethoxyphenyl)methyl]-N-(4-fluorophenyl)-8-pyridin-4-ylpurin-2-amine is COc1ccc(Cn2c(-c3ccncc3)nc3cnc(Nc4ccc(F)cc4)nc32)c(OC)c1.
What is the InChIKey of 9-[(2,4-dimethoxyphenyl)methyl]-N-(4-fluorophenyl)-8-pyridin-4-ylpurin-2-amine?
The InChIKey is ZYSXILVXKJTJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN6O2/c1-33-20-8-3-17(22(13-20)34-2)15-32-23(16-9-11-27-12-10-16)30-21-14-28-25(31-24(21)32)29-19-6-4-18(26)5-7-19/h3-14H,15H2,1-2H3,(H,28,29,31).
What are the key properties of 9-[(2,4-dimethoxyphenyl)methyl]-N-(4-fluorophenyl)-8-pyridin-4-ylpurin-2-amine?
9-[(2,4-dimethoxyphenyl)methyl]-N-(4-fluorophenyl)-8-pyridin-4-ylpurin-2-amine has a molecular weight of 456.48 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2,4-dimethoxyphenyl)methyl]-N-(4-fluorophenyl)-8-pyridin-4-ylpurin-2-amine is sourced from PubChem (CID 58441997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).