2-[[4-[4-fluoro-2-methyl-5-(2-oxaspiro[3.3]heptan-6-ylamino)phenyl]-6-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2-pyridinyl]oxy]ethanol

C26H26FN5O3 — CID 168928610

IUPAC2-[[4-[4-fluoro-2-methyl-5-(2-oxaspiro[3.3]heptan-6-ylamino)phenyl]-6-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2-pyridinyl]oxy]ethanol
SMILESCc1cc(F)c(NC2CC3(COC3)C2)cc1-c1cc(OCCO)nc(-c2ccnc3[nH]ncc23)c1
InChIInChI=1S/C26H26FN5O3/c1-15-6-21(27)23(30-17-10-26(11-17)13-34-14-26)9-19(15)16-7-22(31-24(8-16)35-5-4-33)18-2-3-28-25-20(18)12-29-32-25/h2-3,6-9,12,17,30,33H,4-5,10-11,13-14H2,1H3,(H,28,29,32)
InChIKeyZJTUEGADSJFONI-UHFFFAOYSA-N
MW475.52 g/mol
LogP4.10
Rot. Bonds7

About 2-[[4-[4-fluoro-2-methyl-5-(2-oxaspiro[3.3]heptan-6-ylamino)phenyl]-6-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2-pyridinyl]oxy]ethanol

2-[[4-[4-fluoro-2-methyl-5-(2-oxaspiro[3.3]heptan-6-ylamino)phenyl]-6-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2-pyridinyl]oxy]ethanol (PubChem CID 168928610) has the molecular formula C26H26FN5O3 and a molecular weight of 475.52 g/mol. Its IUPAC name is 2-[[4-[4-fluoro-2-methyl-5-(2-oxaspiro[3.3]heptan-6-ylamino)phenyl]-6-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2-pyridinyl]oxy]ethanol.

Molecular Properties

Compound Name2-[[4-[4-fluoro-2-methyl-5-(2-oxaspiro[3.3]heptan-6-ylamino)phenyl]-6-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2-pyridinyl]oxy]ethanol
PubChem CID168928610
Molecular FormulaC26H26FN5O3
Molecular Weight475.52 g/mol
Exact Mass475.20
IUPAC Name2-[[4-[4-fluoro-2-methyl-5-(2-oxaspiro[3.3]heptan-6-ylamino)phenyl]-6-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2-pyridinyl]oxy]ethanol
SMILESCc1cc(F)c(NC2CC3(COC3)C2)cc1-c1cc(OCCO)nc(-c2ccnc3[nH]ncc23)c1
InChIInChI=1S/C26H26FN5O3/c1-15-6-21(27)23(30-17-10-26(11-17)13-34-14-26)9-19(15)16-7-22(31-24(8-16)35-5-4-33)18-2-3-28-25-20(18)12-29-32-25/h2-3,6-9,12,17,30,33H,4-5,10-11,13-14H2,1H3,(H,28,29,32)
InChIKeyZJTUEGADSJFONI-UHFFFAOYSA-N
XLogP4.10
TPSA105.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[4-[4-fluoro-2-methyl-5-(2-oxaspiro[3.3]heptan-6-ylamino)phenyl]-6-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2-pyridinyl]oxy]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-fluoro-2-methyl-5-(2-oxaspiro[3.3]heptan-6-ylamino)phenyl]-6-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2-pyridinyl]oxy]ethanol?
The IUPAC name of 2-[[4-[4-fluoro-2-methyl-5-(2-oxaspiro[3.3]heptan-6-ylamino)phenyl]-6-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2-pyridinyl]oxy]ethanol (CID 168928610) is 2-[[4-[4-fluoro-2-methyl-5-(2-oxaspiro[3.3]heptan-6-ylamino)phenyl]-6-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2-pyridinyl]oxy]ethanol.
What is the SMILES notation for 2-[[4-[4-fluoro-2-methyl-5-(2-oxaspiro[3.3]heptan-6-ylamino)phenyl]-6-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2-pyridinyl]oxy]ethanol?
The canonical SMILES for 2-[[4-[4-fluoro-2-methyl-5-(2-oxaspiro[3.3]heptan-6-ylamino)phenyl]-6-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2-pyridinyl]oxy]ethanol is Cc1cc(F)c(NC2CC3(COC3)C2)cc1-c1cc(OCCO)nc(-c2ccnc3[nH]ncc23)c1.
What is the InChIKey of 2-[[4-[4-fluoro-2-methyl-5-(2-oxaspiro[3.3]heptan-6-ylamino)phenyl]-6-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2-pyridinyl]oxy]ethanol?
The InChIKey is ZJTUEGADSJFONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O3/c1-15-6-21(27)23(30-17-10-26(11-17)13-34-14-26)9-19(15)16-7-22(31-24(8-16)35-5-4-33)18-2-3-28-25-20(18)12-29-32-25/h2-3,6-9,12,17,30,33H,4-5,10-11,13-14H2,1H3,(H,28,29,32).
What are the key properties of 2-[[4-[4-fluoro-2-methyl-5-(2-oxaspiro[3.3]heptan-6-ylamino)phenyl]-6-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2-pyridinyl]oxy]ethanol?
2-[[4-[4-fluoro-2-methyl-5-(2-oxaspiro[3.3]heptan-6-ylamino)phenyl]-6-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2-pyridinyl]oxy]ethanol has a molecular weight of 475.52 g/mol, XLogP of 4.10, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-fluoro-2-methyl-5-(2-oxaspiro[3.3]heptan-6-ylamino)phenyl]-6-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2-pyridinyl]oxy]ethanol is sourced from PubChem (CID 168928610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).