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

C34H36FN9O — CID 136945816

IUPAC2-[3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1cc(F)cc(-c2nccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(CNCC7CCCC7)c6)cc45)nc23)c1
InChIInChI=1S/C34H36FN9O/c1-44(2)9-10-45-27-13-23(12-26(35)15-27)30-32-29(7-8-38-30)40-34(41-32)31-28-14-25(20-39-33(28)43-42-31)24-11-22(18-37-19-24)17-36-16-21-5-3-4-6-21/h7-8,11-15,18-21,36H,3-6,9-10,16-17H2,1-2H3,(H,40,41)(H,39,42,43)
InChIKeySPGRZOYRWZJMIL-UHFFFAOYSA-N
MW605.72 g/mol
LogP5.98
Rot. Bonds11

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

2-[3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine (PubChem CID 136945816) has the molecular formula C34H36FN9O and a molecular weight of 605.72 g/mol. Its IUPAC name is 2-[3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine
PubChem CID136945816
Molecular FormulaC34H36FN9O
Molecular Weight605.72 g/mol
Exact Mass605.30
IUPAC Name2-[3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1cc(F)cc(-c2nccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(CNCC7CCCC7)c6)cc45)nc23)c1
InChIInChI=1S/C34H36FN9O/c1-44(2)9-10-45-27-13-23(12-26(35)15-27)30-32-29(7-8-38-30)40-34(41-32)31-28-14-25(20-39-33(28)43-42-31)24-11-22(18-37-19-24)17-36-16-21-5-3-4-6-21/h7-8,11-15,18-21,36H,3-6,9-10,16-17H2,1-2H3,(H,40,41)(H,39,42,43)
InChIKeySPGRZOYRWZJMIL-UHFFFAOYSA-N
XLogP5.98
TPSA120.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.72
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-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-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine (CID 136945816) is 2-[3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine is CN(C)CCOc1cc(F)cc(-c2nccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(CNCC7CCCC7)c6)cc45)nc23)c1.
What is the InChIKey of 2-[3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine?
The InChIKey is SPGRZOYRWZJMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36FN9O/c1-44(2)9-10-45-27-13-23(12-26(35)15-27)30-32-29(7-8-38-30)40-34(41-32)31-28-14-25(20-39-33(28)43-42-31)24-11-22(18-37-19-24)17-36-16-21-5-3-4-6-21/h7-8,11-15,18-21,36H,3-6,9-10,16-17H2,1-2H3,(H,40,41)(H,39,42,43).
What are the key properties of 2-[3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine?
2-[3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine has a molecular weight of 605.72 g/mol, XLogP of 5.98, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 136945816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).