2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methyl-9-[[4-(1-methylpyrrolidin-2-yl)phenyl]methyl]purine

C25H27FN6O — CID 138700744

IUPAC2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methyl-9-[[4-(1-methylpyrrolidin-2-yl)phenyl]methyl]purine
SMILESCCOc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3ccc(C4CCCN4C)cc3)c2n1
InChIInChI=1S/C25H27FN6O/c1-4-33-25-28-16(2)22-24(30-25)32(23(29-22)19-12-20(26)14-27-13-19)15-17-7-9-18(10-8-17)21-6-5-11-31(21)3/h7-10,12-14,21H,4-6,11,15H2,1-3H3
InChIKeyCIACZQPULQEZNT-UHFFFAOYSA-N
MW446.53 g/mol
LogP4.55
Rot. Bonds6

About 2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methyl-9-[[4-(1-methylpyrrolidin-2-yl)phenyl]methyl]purine

2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methyl-9-[[4-(1-methylpyrrolidin-2-yl)phenyl]methyl]purine (PubChem CID 138700744) has the molecular formula C25H27FN6O and a molecular weight of 446.53 g/mol. Its IUPAC name is 2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methyl-9-[[4-(1-methylpyrrolidin-2-yl)phenyl]methyl]purine.

Molecular Properties

Compound Name2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methyl-9-[[4-(1-methylpyrrolidin-2-yl)phenyl]methyl]purine
PubChem CID138700744
Molecular FormulaC25H27FN6O
Molecular Weight446.53 g/mol
Exact Mass446.22
IUPAC Name2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methyl-9-[[4-(1-methylpyrrolidin-2-yl)phenyl]methyl]purine
SMILESCCOc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3ccc(C4CCCN4C)cc3)c2n1
InChIInChI=1S/C25H27FN6O/c1-4-33-25-28-16(2)22-24(30-25)32(23(29-22)19-12-20(26)14-27-13-19)15-17-7-9-18(10-8-17)21-6-5-11-31(21)3/h7-10,12-14,21H,4-6,11,15H2,1-3H3
InChIKeyCIACZQPULQEZNT-UHFFFAOYSA-N
XLogP4.55
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methyl-9-[[4-(1-methylpyrrolidin-2-yl)phenyl]methyl]purine?
The IUPAC name of 2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methyl-9-[[4-(1-methylpyrrolidin-2-yl)phenyl]methyl]purine (CID 138700744) is 2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methyl-9-[[4-(1-methylpyrrolidin-2-yl)phenyl]methyl]purine.
What is the SMILES notation for 2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methyl-9-[[4-(1-methylpyrrolidin-2-yl)phenyl]methyl]purine?
The canonical SMILES for 2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methyl-9-[[4-(1-methylpyrrolidin-2-yl)phenyl]methyl]purine is CCOc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3ccc(C4CCCN4C)cc3)c2n1.
What is the InChIKey of 2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methyl-9-[[4-(1-methylpyrrolidin-2-yl)phenyl]methyl]purine?
The InChIKey is CIACZQPULQEZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O/c1-4-33-25-28-16(2)22-24(30-25)32(23(29-22)19-12-20(26)14-27-13-19)15-17-7-9-18(10-8-17)21-6-5-11-31(21)3/h7-10,12-14,21H,4-6,11,15H2,1-3H3.
What are the key properties of 2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methyl-9-[[4-(1-methylpyrrolidin-2-yl)phenyl]methyl]purine?
2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methyl-9-[[4-(1-methylpyrrolidin-2-yl)phenyl]methyl]purine has a molecular weight of 446.53 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methyl-9-[[4-(1-methylpyrrolidin-2-yl)phenyl]methyl]purine is sourced from PubChem (CID 138700744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).