2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[6-[(3S)-1-methylpyrrolidin-3-yl]oxy-3-pyridinyl]methyl]purin-6-amine

C23H25FN8O2 — CID 138700728

IUPAC2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[6-[(3S)-1-methylpyrrolidin-3-yl]oxy-3-pyridinyl]methyl]purin-6-amine
SMILESCCOc1nc(N)c2nc(-c3cncc(F)c3)n(Cc3ccc(O[C@H]4CCN(C)C4)nc3)c2n1
InChIInChI=1S/C23H25FN8O2/c1-3-33-23-29-20(25)19-22(30-23)32(21(28-19)15-8-16(24)11-26-10-15)12-14-4-5-18(27-9-14)34-17-6-7-31(2)13-17/h4-5,8-11,17H,3,6-7,12-13H2,1-2H3,(H2,25,29,30)/t17-/m0/s1
InChIKeyXJDSEKCQPGCVPA-KRWDZBQOSA-N
MW464.51 g/mol
LogP2.53
Rot. Bonds7

About 2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[6-[(3S)-1-methylpyrrolidin-3-yl]oxy-3-pyridinyl]methyl]purin-6-amine

2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[6-[(3S)-1-methylpyrrolidin-3-yl]oxy-3-pyridinyl]methyl]purin-6-amine (PubChem CID 138700728) has the molecular formula C23H25FN8O2 and a molecular weight of 464.51 g/mol. Its IUPAC name is 2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[6-[(3S)-1-methylpyrrolidin-3-yl]oxy-3-pyridinyl]methyl]purin-6-amine.

Molecular Properties

Compound Name2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[6-[(3S)-1-methylpyrrolidin-3-yl]oxy-3-pyridinyl]methyl]purin-6-amine
PubChem CID138700728
Molecular FormulaC23H25FN8O2
Molecular Weight464.51 g/mol
Exact Mass464.21
IUPAC Name2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[6-[(3S)-1-methylpyrrolidin-3-yl]oxy-3-pyridinyl]methyl]purin-6-amine
SMILESCCOc1nc(N)c2nc(-c3cncc(F)c3)n(Cc3ccc(O[C@H]4CCN(C)C4)nc3)c2n1
InChIInChI=1S/C23H25FN8O2/c1-3-33-23-29-20(25)19-22(30-23)32(21(28-19)15-8-16(24)11-26-10-15)12-14-4-5-18(27-9-14)34-17-6-7-31(2)13-17/h4-5,8-11,17H,3,6-7,12-13H2,1-2H3,(H2,25,29,30)/t17-/m0/s1
InChIKeyXJDSEKCQPGCVPA-KRWDZBQOSA-N
XLogP2.53
TPSA117.10 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[6-[(3S)-1-methylpyrrolidin-3-yl]oxy-3-pyridinyl]methyl]purin-6-amine?
The IUPAC name of 2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[6-[(3S)-1-methylpyrrolidin-3-yl]oxy-3-pyridinyl]methyl]purin-6-amine (CID 138700728) is 2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[6-[(3S)-1-methylpyrrolidin-3-yl]oxy-3-pyridinyl]methyl]purin-6-amine.
What is the SMILES notation for 2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[6-[(3S)-1-methylpyrrolidin-3-yl]oxy-3-pyridinyl]methyl]purin-6-amine?
The canonical SMILES for 2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[6-[(3S)-1-methylpyrrolidin-3-yl]oxy-3-pyridinyl]methyl]purin-6-amine is CCOc1nc(N)c2nc(-c3cncc(F)c3)n(Cc3ccc(O[C@H]4CCN(C)C4)nc3)c2n1.
What is the InChIKey of 2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[6-[(3S)-1-methylpyrrolidin-3-yl]oxy-3-pyridinyl]methyl]purin-6-amine?
The InChIKey is XJDSEKCQPGCVPA-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H25FN8O2/c1-3-33-23-29-20(25)19-22(30-23)32(21(28-19)15-8-16(24)11-26-10-15)12-14-4-5-18(27-9-14)34-17-6-7-31(2)13-17/h4-5,8-11,17H,3,6-7,12-13H2,1-2H3,(H2,25,29,30)/t17-/m0/s1.
What are the key properties of 2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[6-[(3S)-1-methylpyrrolidin-3-yl]oxy-3-pyridinyl]methyl]purin-6-amine?
2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[6-[(3S)-1-methylpyrrolidin-3-yl]oxy-3-pyridinyl]methyl]purin-6-amine has a molecular weight of 464.51 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[6-[(3S)-1-methylpyrrolidin-3-yl]oxy-3-pyridinyl]methyl]purin-6-amine is sourced from PubChem (CID 138700728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).