3-[(4-chlorophenyl)methyl]-2-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-7-methylpurin-6-one

C24H18ClFN6O2 — CID 121389921

IUPAC3-[(4-chlorophenyl)methyl]-2-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-7-methylpurin-6-one
SMILESCn1cnc2c1c(=O)nc(Nc1ccc(Oc3ccc(F)cn3)cc1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C24H18ClFN6O2/c1-31-14-28-22-21(31)23(33)30-24(32(22)13-15-2-4-16(25)5-3-15)29-18-7-9-19(10-8-18)34-20-11-6-17(26)12-27-20/h2-12,14H,13H2,1H3,(H,29,30,33)
InChIKeyUVEOOBOMKLJZQD-UHFFFAOYSA-N
MW476.90 g/mol
LogP4.90
Rot. Bonds6

About 3-[(4-chlorophenyl)methyl]-2-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-7-methylpurin-6-one

3-[(4-chlorophenyl)methyl]-2-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-7-methylpurin-6-one (PubChem CID 121389921) has the molecular formula C24H18ClFN6O2 and a molecular weight of 476.90 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-2-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-7-methylpurin-6-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-2-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-7-methylpurin-6-one
PubChem CID121389921
Molecular FormulaC24H18ClFN6O2
Molecular Weight476.90 g/mol
Exact Mass476.12
IUPAC Name3-[(4-chlorophenyl)methyl]-2-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-7-methylpurin-6-one
SMILESCn1cnc2c1c(=O)nc(Nc1ccc(Oc3ccc(F)cn3)cc1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C24H18ClFN6O2/c1-31-14-28-22-21(31)23(33)30-24(32(22)13-15-2-4-16(25)5-3-15)29-18-7-9-19(10-8-18)34-20-11-6-17(26)12-27-20/h2-12,14H,13H2,1H3,(H,29,30,33)
InChIKeyUVEOOBOMKLJZQD-UHFFFAOYSA-N
XLogP4.90
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.90
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-2-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-7-methylpurin-6-one?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-2-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-7-methylpurin-6-one (CID 121389921) is 3-[(4-chlorophenyl)methyl]-2-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-7-methylpurin-6-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-2-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-7-methylpurin-6-one?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-2-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-7-methylpurin-6-one is Cn1cnc2c1c(=O)nc(Nc1ccc(Oc3ccc(F)cn3)cc1)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-2-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-7-methylpurin-6-one?
The InChIKey is UVEOOBOMKLJZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClFN6O2/c1-31-14-28-22-21(31)23(33)30-24(32(22)13-15-2-4-16(25)5-3-15)29-18-7-9-19(10-8-18)34-20-11-6-17(26)12-27-20/h2-12,14H,13H2,1H3,(H,29,30,33).
What are the key properties of 3-[(4-chlorophenyl)methyl]-2-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-7-methylpurin-6-one?
3-[(4-chlorophenyl)methyl]-2-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-7-methylpurin-6-one has a molecular weight of 476.90 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-2-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-7-methylpurin-6-one is sourced from PubChem (CID 121389921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).