9-[[2-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]-2-methoxy-6-methyl-8-pyridin-3-ylpurine

C25H27FN6O — CID 138676785

IUPAC9-[[2-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]-2-methoxy-6-methyl-8-pyridin-3-ylpurine
SMILESCOc1nc(C)c2nc(-c3cccnc3)n(Cc3ccc(C4CCN(C)CC4)cc3F)c2n1
InChIInChI=1S/C25H27FN6O/c1-16-22-24(30-25(28-16)33-3)32(23(29-22)19-5-4-10-27-14-19)15-20-7-6-18(13-21(20)26)17-8-11-31(2)12-9-17/h4-7,10,13-14,17H,8-9,11-12,15H2,1-3H3
InChIKeyARBIGDKSMGHZBZ-UHFFFAOYSA-N
MW446.53 g/mol
LogP4.20
Rot. Bonds5

About 9-[[2-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]-2-methoxy-6-methyl-8-pyridin-3-ylpurine

9-[[2-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]-2-methoxy-6-methyl-8-pyridin-3-ylpurine (PubChem CID 138676785) has the molecular formula C25H27FN6O and a molecular weight of 446.53 g/mol. Its IUPAC name is 9-[[2-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]-2-methoxy-6-methyl-8-pyridin-3-ylpurine.

Molecular Properties

Compound Name9-[[2-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]-2-methoxy-6-methyl-8-pyridin-3-ylpurine
PubChem CID138676785
Molecular FormulaC25H27FN6O
Molecular Weight446.53 g/mol
Exact Mass446.22
IUPAC Name9-[[2-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]-2-methoxy-6-methyl-8-pyridin-3-ylpurine
SMILESCOc1nc(C)c2nc(-c3cccnc3)n(Cc3ccc(C4CCN(C)CC4)cc3F)c2n1
InChIInChI=1S/C25H27FN6O/c1-16-22-24(30-25(28-16)33-3)32(23(29-22)19-5-4-10-27-14-19)15-20-7-6-18(13-21(20)26)17-8-11-31(2)12-9-17/h4-7,10,13-14,17H,8-9,11-12,15H2,1-3H3
InChIKeyARBIGDKSMGHZBZ-UHFFFAOYSA-N
XLogP4.20
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-[[2-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]-2-methoxy-6-methyl-8-pyridin-3-ylpurine?
The IUPAC name of 9-[[2-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]-2-methoxy-6-methyl-8-pyridin-3-ylpurine (CID 138676785) is 9-[[2-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]-2-methoxy-6-methyl-8-pyridin-3-ylpurine.
What is the SMILES notation for 9-[[2-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]-2-methoxy-6-methyl-8-pyridin-3-ylpurine?
The canonical SMILES for 9-[[2-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]-2-methoxy-6-methyl-8-pyridin-3-ylpurine is COc1nc(C)c2nc(-c3cccnc3)n(Cc3ccc(C4CCN(C)CC4)cc3F)c2n1.
What is the InChIKey of 9-[[2-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]-2-methoxy-6-methyl-8-pyridin-3-ylpurine?
The InChIKey is ARBIGDKSMGHZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O/c1-16-22-24(30-25(28-16)33-3)32(23(29-22)19-5-4-10-27-14-19)15-20-7-6-18(13-21(20)26)17-8-11-31(2)12-9-17/h4-7,10,13-14,17H,8-9,11-12,15H2,1-3H3.
What are the key properties of 9-[[2-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]-2-methoxy-6-methyl-8-pyridin-3-ylpurine?
9-[[2-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]-2-methoxy-6-methyl-8-pyridin-3-ylpurine has a molecular weight of 446.53 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[2-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]-2-methoxy-6-methyl-8-pyridin-3-ylpurine is sourced from PubChem (CID 138676785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).