2-[3-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine

C32H33FN8O2 — CID 137310916

IUPAC2-[3-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1cncc(-c2cnc3n[nH]c(-c4cc5c(-c6cc(F)cc(OCCN(C)C)c6)nccc5[nH]4)c3c2)c1
InChIInChI=1S/C32H33FN8O2/c1-40(2)7-9-42-24-12-20(11-23(33)15-24)30-26-16-29(37-28(26)5-6-35-30)31-27-14-22(18-36-32(27)39-38-31)21-13-25(19-34-17-21)43-10-8-41(3)4/h5-6,11-19,37H,7-10H2,1-4H3,(H,36,38,39)
InChIKeyJDIJCDJTBKDERB-UHFFFAOYSA-N
MW580.67 g/mol
LogP5.25
Rot. Bonds11

About 2-[3-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine

2-[3-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine (PubChem CID 137310916) has the molecular formula C32H33FN8O2 and a molecular weight of 580.67 g/mol. Its IUPAC name is 2-[3-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[3-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine
PubChem CID137310916
Molecular FormulaC32H33FN8O2
Molecular Weight580.67 g/mol
Exact Mass580.27
IUPAC Name2-[3-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1cncc(-c2cnc3n[nH]c(-c4cc5c(-c6cc(F)cc(OCCN(C)C)c6)nccc5[nH]4)c3c2)c1
InChIInChI=1S/C32H33FN8O2/c1-40(2)7-9-42-24-12-20(11-23(33)15-24)30-26-16-29(37-28(26)5-6-35-30)31-27-14-22(18-36-32(27)39-38-31)21-13-25(19-34-17-21)43-10-8-41(3)4/h5-6,11-19,37H,7-10H2,1-4H3,(H,36,38,39)
InChIKeyJDIJCDJTBKDERB-UHFFFAOYSA-N
XLogP5.25
TPSA108.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.67
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[3-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[3-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine (CID 137310916) is 2-[3-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[3-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[3-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine is CN(C)CCOc1cncc(-c2cnc3n[nH]c(-c4cc5c(-c6cc(F)cc(OCCN(C)C)c6)nccc5[nH]4)c3c2)c1.
What is the InChIKey of 2-[3-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine?
The InChIKey is JDIJCDJTBKDERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN8O2/c1-40(2)7-9-42-24-12-20(11-23(33)15-24)30-26-16-29(37-28(26)5-6-35-30)31-27-14-22(18-36-32(27)39-38-31)21-13-25(19-34-17-21)43-10-8-41(3)4/h5-6,11-19,37H,7-10H2,1-4H3,(H,36,38,39).
What are the key properties of 2-[3-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine?
2-[3-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine has a molecular weight of 580.67 g/mol, XLogP of 5.25, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 137310916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).