3-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenol

C27H23FN8O2 — CID 136937412

IUPAC3-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenol
SMILESCN(C)CCOc1cncc(-c2cc3c(-c4nc5nccc(-c6cc(O)cc(F)c6)c5[nH]4)n[nH]c3cn2)c1
InChIInChI=1S/C27H23FN8O2/c1-36(2)5-6-38-19-9-16(12-29-13-19)22-11-21-23(14-31-22)34-35-25(21)27-32-24-20(3-4-30-26(24)33-27)15-7-17(28)10-18(37)8-15/h3-4,7-14,37H,5-6H2,1-2H3,(H,34,35)(H,30,32,33)
InChIKeyJKDIWVWXGLGYLS-UHFFFAOYSA-N
MW510.53 g/mol
LogP4.41
Rot. Bonds7

About 3-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenol

3-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenol (PubChem CID 136937412) has the molecular formula C27H23FN8O2 and a molecular weight of 510.53 g/mol. Its IUPAC name is 3-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenol.

Molecular Properties

Compound Name3-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenol
PubChem CID136937412
Molecular FormulaC27H23FN8O2
Molecular Weight510.53 g/mol
Exact Mass510.19
IUPAC Name3-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenol
SMILESCN(C)CCOc1cncc(-c2cc3c(-c4nc5nccc(-c6cc(O)cc(F)c6)c5[nH]4)n[nH]c3cn2)c1
InChIInChI=1S/C27H23FN8O2/c1-36(2)5-6-38-19-9-16(12-29-13-19)22-11-21-23(14-31-22)34-35-25(21)27-32-24-20(3-4-30-26(24)33-27)15-7-17(28)10-18(37)8-15/h3-4,7-14,37H,5-6H2,1-2H3,(H,34,35)(H,30,32,33)
InChIKeyJKDIWVWXGLGYLS-UHFFFAOYSA-N
XLogP4.41
TPSA128.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.53
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenol?
The IUPAC name of 3-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenol (CID 136937412) is 3-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenol.
What is the SMILES notation for 3-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenol?
The canonical SMILES for 3-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenol is CN(C)CCOc1cncc(-c2cc3c(-c4nc5nccc(-c6cc(O)cc(F)c6)c5[nH]4)n[nH]c3cn2)c1.
What is the InChIKey of 3-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenol?
The InChIKey is JKDIWVWXGLGYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN8O2/c1-36(2)5-6-38-19-9-16(12-29-13-19)22-11-21-23(14-31-22)34-35-25(21)27-32-24-20(3-4-30-26(24)33-27)15-7-17(28)10-18(37)8-15/h3-4,7-14,37H,5-6H2,1-2H3,(H,34,35)(H,30,32,33).
What are the key properties of 3-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenol?
3-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenol has a molecular weight of 510.53 g/mol, XLogP of 4.41, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenol is sourced from PubChem (CID 136937412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).