2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-methoxy-6-[(1-methylpiperidin-4-yl)methyl]-3-pyridinyl]methyl]-6-methylpurine

C27H32FN7O2 — CID 138701066

IUPAC2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-methoxy-6-[(1-methylpiperidin-4-yl)methyl]-3-pyridinyl]methyl]-6-methylpurine
SMILESCCOc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3cnc(CC4CCN(C)CC4)cc3OC)c2n1
InChIInChI=1S/C27H32FN7O2/c1-5-37-27-31-17(2)24-26(33-27)35(25(32-24)19-11-21(28)15-29-13-19)16-20-14-30-22(12-23(20)36-4)10-18-6-8-34(3)9-7-18/h11-15,18H,5-10,16H2,1-4H3
InChIKeyPCGNIIANHHNBEA-UHFFFAOYSA-N
MW505.60 g/mol
LogP4.07
Rot. Bonds8

About 2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-methoxy-6-[(1-methylpiperidin-4-yl)methyl]-3-pyridinyl]methyl]-6-methylpurine

2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-methoxy-6-[(1-methylpiperidin-4-yl)methyl]-3-pyridinyl]methyl]-6-methylpurine (PubChem CID 138701066) has the molecular formula C27H32FN7O2 and a molecular weight of 505.60 g/mol. Its IUPAC name is 2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-methoxy-6-[(1-methylpiperidin-4-yl)methyl]-3-pyridinyl]methyl]-6-methylpurine.

Molecular Properties

Compound Name2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-methoxy-6-[(1-methylpiperidin-4-yl)methyl]-3-pyridinyl]methyl]-6-methylpurine
PubChem CID138701066
Molecular FormulaC27H32FN7O2
Molecular Weight505.60 g/mol
Exact Mass505.26
IUPAC Name2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-methoxy-6-[(1-methylpiperidin-4-yl)methyl]-3-pyridinyl]methyl]-6-methylpurine
SMILESCCOc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3cnc(CC4CCN(C)CC4)cc3OC)c2n1
InChIInChI=1S/C27H32FN7O2/c1-5-37-27-31-17(2)24-26(33-27)35(25(32-24)19-11-21(28)15-29-13-19)16-20-14-30-22(12-23(20)36-4)10-18-6-8-34(3)9-7-18/h11-15,18H,5-10,16H2,1-4H3
InChIKeyPCGNIIANHHNBEA-UHFFFAOYSA-N
XLogP4.07
TPSA91.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.60
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-methoxy-6-[(1-methylpiperidin-4-yl)methyl]-3-pyridinyl]methyl]-6-methylpurine?
The IUPAC name of 2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-methoxy-6-[(1-methylpiperidin-4-yl)methyl]-3-pyridinyl]methyl]-6-methylpurine (CID 138701066) is 2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-methoxy-6-[(1-methylpiperidin-4-yl)methyl]-3-pyridinyl]methyl]-6-methylpurine.
What is the SMILES notation for 2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-methoxy-6-[(1-methylpiperidin-4-yl)methyl]-3-pyridinyl]methyl]-6-methylpurine?
The canonical SMILES for 2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-methoxy-6-[(1-methylpiperidin-4-yl)methyl]-3-pyridinyl]methyl]-6-methylpurine is CCOc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3cnc(CC4CCN(C)CC4)cc3OC)c2n1.
What is the InChIKey of 2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-methoxy-6-[(1-methylpiperidin-4-yl)methyl]-3-pyridinyl]methyl]-6-methylpurine?
The InChIKey is PCGNIIANHHNBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN7O2/c1-5-37-27-31-17(2)24-26(33-27)35(25(32-24)19-11-21(28)15-29-13-19)16-20-14-30-22(12-23(20)36-4)10-18-6-8-34(3)9-7-18/h11-15,18H,5-10,16H2,1-4H3.
What are the key properties of 2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-methoxy-6-[(1-methylpiperidin-4-yl)methyl]-3-pyridinyl]methyl]-6-methylpurine?
2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-methoxy-6-[(1-methylpiperidin-4-yl)methyl]-3-pyridinyl]methyl]-6-methylpurine has a molecular weight of 505.60 g/mol, XLogP of 4.07, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-methoxy-6-[(1-methylpiperidin-4-yl)methyl]-3-pyridinyl]methyl]-6-methylpurine is sourced from PubChem (CID 138701066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).