2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-fluoro-3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]purin-6-amine

C25H27F2N7O2 — CID 138700761

IUPAC2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-fluoro-3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]purin-6-amine
SMILESCCOc1nc(N)c2nc(-c3cncc(F)c3)n(Cc3ccc(F)c(OCCN4CCCC4)c3)c2n1
InChIInChI=1S/C25H27F2N7O2/c1-2-35-25-31-22(28)21-24(32-25)34(23(30-21)17-12-18(26)14-29-13-17)15-16-5-6-19(27)20(11-16)36-10-9-33-7-3-4-8-33/h5-6,11-14H,2-4,7-10,15H2,1H3,(H2,28,31,32)
InChIKeyHUBWDCNDHPZDMZ-UHFFFAOYSA-N
MW495.53 g/mol
LogP3.67
Rot. Bonds9

About 2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-fluoro-3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]purin-6-amine

2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-fluoro-3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]purin-6-amine (PubChem CID 138700761) has the molecular formula C25H27F2N7O2 and a molecular weight of 495.53 g/mol. Its IUPAC name is 2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-fluoro-3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]purin-6-amine.

Molecular Properties

Compound Name2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-fluoro-3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]purin-6-amine
PubChem CID138700761
Molecular FormulaC25H27F2N7O2
Molecular Weight495.53 g/mol
Exact Mass495.22
IUPAC Name2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-fluoro-3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]purin-6-amine
SMILESCCOc1nc(N)c2nc(-c3cncc(F)c3)n(Cc3ccc(F)c(OCCN4CCCC4)c3)c2n1
InChIInChI=1S/C25H27F2N7O2/c1-2-35-25-31-22(28)21-24(32-25)34(23(30-21)17-12-18(26)14-29-13-17)15-16-5-6-19(27)20(11-16)36-10-9-33-7-3-4-8-33/h5-6,11-14H,2-4,7-10,15H2,1H3,(H2,28,31,32)
InChIKeyHUBWDCNDHPZDMZ-UHFFFAOYSA-N
XLogP3.67
TPSA104.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 53.67
H-Bond Donors ≤ 51
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-fluoro-3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]purin-6-amine?
The IUPAC name of 2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-fluoro-3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]purin-6-amine (CID 138700761) is 2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-fluoro-3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]purin-6-amine.
What is the SMILES notation for 2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-fluoro-3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]purin-6-amine?
The canonical SMILES for 2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-fluoro-3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]purin-6-amine is CCOc1nc(N)c2nc(-c3cncc(F)c3)n(Cc3ccc(F)c(OCCN4CCCC4)c3)c2n1.
What is the InChIKey of 2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-fluoro-3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]purin-6-amine?
The InChIKey is HUBWDCNDHPZDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N7O2/c1-2-35-25-31-22(28)21-24(32-25)34(23(30-21)17-12-18(26)14-29-13-17)15-16-5-6-19(27)20(11-16)36-10-9-33-7-3-4-8-33/h5-6,11-14H,2-4,7-10,15H2,1H3,(H2,28,31,32).
What are the key properties of 2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-fluoro-3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]purin-6-amine?
2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-fluoro-3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]purin-6-amine has a molecular weight of 495.53 g/mol, XLogP of 3.67, 9 rotatable bonds, 1 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-fluoro-3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]purin-6-amine is sourced from PubChem (CID 138700761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).