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

C36H33FN8O — CID 137145258

IUPAC2-[3-[2-[5-[5-[(benzylamino)methyl]-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)CCOc1cc(F)cc(-c2nccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(CNCc7ccccc7)c6)cc45)cc23)c1
InChIInChI=1S/C36H33FN8O/c1-45(2)10-11-46-29-14-25(13-28(37)16-29)34-30-17-33(42-32(30)8-9-40-34)35-31-15-27(22-41-36(31)44-43-35)26-12-24(20-39-21-26)19-38-18-23-6-4-3-5-7-23/h3-9,12-17,20-22,38,42H,10-11,18-19H2,1-2H3,(H,41,43,44)
InChIKeyFYGFINXNYKJENT-UHFFFAOYSA-N
MW612.71 g/mol
LogP6.60
Rot. Bonds11

About 2-[3-[2-[5-[5-[(benzylamino)methyl]-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-[(benzylamino)methyl]-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 137145258) has the molecular formula C36H33FN8O and a molecular weight of 612.71 g/mol. Its IUPAC name is 2-[3-[2-[5-[5-[(benzylamino)methyl]-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-[(benzylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine
PubChem CID137145258
Molecular FormulaC36H33FN8O
Molecular Weight612.71 g/mol
Exact Mass612.28
IUPAC Name2-[3-[2-[5-[5-[(benzylamino)methyl]-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)CCOc1cc(F)cc(-c2nccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(CNCc7ccccc7)c6)cc45)cc23)c1
InChIInChI=1S/C36H33FN8O/c1-45(2)10-11-46-29-14-25(13-28(37)16-29)34-30-17-33(42-32(30)8-9-40-34)35-31-15-27(22-41-36(31)44-43-35)26-12-24(20-39-21-26)19-38-18-23-6-4-3-5-7-23/h3-9,12-17,20-22,38,42H,10-11,18-19H2,1-2H3,(H,41,43,44)
InChIKeyFYGFINXNYKJENT-UHFFFAOYSA-N
XLogP6.60
TPSA107.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.71
LogP ≤ 56.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[3-[2-[5-[5-[(benzylamino)methyl]-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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Related Compounds

2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine
CID 137312836
N-[[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-fluorophenyl]methyl]methanesulfonamide
CID 137310754
2-[3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine
CID 137102768
2-[3-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine
CID 137040730
3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine
CID 137281481
N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopentanecarboxamide
CID 137310883
5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylpyridin-3-amine
CID 138604422
2-[3-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine
CID 137040458
N-[[3-fluoro-5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide
CID 137145078
2-[3-fluoro-5-[2-(5-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-pyrrolo[2,3-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine
CID 137039833
2-[3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine
CID 138604227
N-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-N-methylsulfonylmethanesulfonamide
CID 137145197

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[5-[5-[(benzylamino)methyl]-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-[(benzylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine (CID 137145258) is 2-[3-[2-[5-[5-[(benzylamino)methyl]-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-[(benzylamino)methyl]-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-[(benzylamino)methyl]-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)CCOc1cc(F)cc(-c2nccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(CNCc7ccccc7)c6)cc45)cc23)c1.
What is the InChIKey of 2-[3-[2-[5-[5-[(benzylamino)methyl]-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 FYGFINXNYKJENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33FN8O/c1-45(2)10-11-46-29-14-25(13-28(37)16-29)34-30-17-33(42-32(30)8-9-40-34)35-31-15-27(22-41-36(31)44-43-35)26-12-24(20-39-21-26)19-38-18-23-6-4-3-5-7-23/h3-9,12-17,20-22,38,42H,10-11,18-19H2,1-2H3,(H,41,43,44).
What are the key properties of 2-[3-[2-[5-[5-[(benzylamino)methyl]-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-[(benzylamino)methyl]-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 612.71 g/mol, XLogP of 6.60, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[5-[5-[(benzylamino)methyl]-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 137145258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).