9-[[4-(1-ethylpiperidin-4-yl)-2-fluorophenyl]methyl]-2-methoxy-6-methyl-8-pyridin-3-ylpurine

C26H29FN6O — CID 138676791

IUPAC9-[[4-(1-ethylpiperidin-4-yl)-2-fluorophenyl]methyl]-2-methoxy-6-methyl-8-pyridin-3-ylpurine
SMILESCCN1CCC(c2ccc(Cn3c(-c4cccnc4)nc4c(C)nc(OC)nc43)c(F)c2)CC1
InChIInChI=1S/C26H29FN6O/c1-4-32-12-9-18(10-13-32)19-7-8-21(22(27)14-19)16-33-24(20-6-5-11-28-15-20)30-23-17(2)29-26(34-3)31-25(23)33/h5-8,11,14-15,18H,4,9-10,12-13,16H2,1-3H3
InChIKeyAGYICJMUUVAHGP-UHFFFAOYSA-N
MW460.56 g/mol
LogP4.59
Rot. Bonds6

About 9-[[4-(1-ethylpiperidin-4-yl)-2-fluorophenyl]methyl]-2-methoxy-6-methyl-8-pyridin-3-ylpurine

9-[[4-(1-ethylpiperidin-4-yl)-2-fluorophenyl]methyl]-2-methoxy-6-methyl-8-pyridin-3-ylpurine (PubChem CID 138676791) has the molecular formula C26H29FN6O and a molecular weight of 460.56 g/mol. Its IUPAC name is 9-[[4-(1-ethylpiperidin-4-yl)-2-fluorophenyl]methyl]-2-methoxy-6-methyl-8-pyridin-3-ylpurine.

Molecular Properties

Compound Name9-[[4-(1-ethylpiperidin-4-yl)-2-fluorophenyl]methyl]-2-methoxy-6-methyl-8-pyridin-3-ylpurine
PubChem CID138676791
Molecular FormulaC26H29FN6O
Molecular Weight460.56 g/mol
Exact Mass460.24
IUPAC Name9-[[4-(1-ethylpiperidin-4-yl)-2-fluorophenyl]methyl]-2-methoxy-6-methyl-8-pyridin-3-ylpurine
SMILESCCN1CCC(c2ccc(Cn3c(-c4cccnc4)nc4c(C)nc(OC)nc43)c(F)c2)CC1
InChIInChI=1S/C26H29FN6O/c1-4-32-12-9-18(10-13-32)19-7-8-21(22(27)14-19)16-33-24(20-6-5-11-28-15-20)30-23-17(2)29-26(34-3)31-25(23)33/h5-8,11,14-15,18H,4,9-10,12-13,16H2,1-3H3
InChIKeyAGYICJMUUVAHGP-UHFFFAOYSA-N
XLogP4.59
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-[[4-(1-ethylpiperidin-4-yl)-2-fluorophenyl]methyl]-2-methoxy-6-methyl-8-pyridin-3-ylpurine?
The IUPAC name of 9-[[4-(1-ethylpiperidin-4-yl)-2-fluorophenyl]methyl]-2-methoxy-6-methyl-8-pyridin-3-ylpurine (CID 138676791) is 9-[[4-(1-ethylpiperidin-4-yl)-2-fluorophenyl]methyl]-2-methoxy-6-methyl-8-pyridin-3-ylpurine.
What is the SMILES notation for 9-[[4-(1-ethylpiperidin-4-yl)-2-fluorophenyl]methyl]-2-methoxy-6-methyl-8-pyridin-3-ylpurine?
The canonical SMILES for 9-[[4-(1-ethylpiperidin-4-yl)-2-fluorophenyl]methyl]-2-methoxy-6-methyl-8-pyridin-3-ylpurine is CCN1CCC(c2ccc(Cn3c(-c4cccnc4)nc4c(C)nc(OC)nc43)c(F)c2)CC1.
What is the InChIKey of 9-[[4-(1-ethylpiperidin-4-yl)-2-fluorophenyl]methyl]-2-methoxy-6-methyl-8-pyridin-3-ylpurine?
The InChIKey is AGYICJMUUVAHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O/c1-4-32-12-9-18(10-13-32)19-7-8-21(22(27)14-19)16-33-24(20-6-5-11-28-15-20)30-23-17(2)29-26(34-3)31-25(23)33/h5-8,11,14-15,18H,4,9-10,12-13,16H2,1-3H3.
What are the key properties of 9-[[4-(1-ethylpiperidin-4-yl)-2-fluorophenyl]methyl]-2-methoxy-6-methyl-8-pyridin-3-ylpurine?
9-[[4-(1-ethylpiperidin-4-yl)-2-fluorophenyl]methyl]-2-methoxy-6-methyl-8-pyridin-3-ylpurine has a molecular weight of 460.56 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-(1-ethylpiperidin-4-yl)-2-fluorophenyl]methyl]-2-methoxy-6-methyl-8-pyridin-3-ylpurine is sourced from PubChem (CID 138676791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).