3-[[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]-6-(2-pyrrolidin-3-ylethynyl)imidazo[4,5-b]pyridine

C27H27N5O3 — CID 137405008

IUPAC3-[[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]-6-(2-pyrrolidin-3-ylethynyl)imidazo[4,5-b]pyridine
SMILESCOc1ccc(COc2ccc(Cn3cnc4cc(C#CC5CCNC5)cnc43)cc2OC)cn1
InChIInChI=1S/C27H27N5O3/c1-33-25-12-21(5-7-24(25)35-17-22-6-8-26(34-2)29-15-22)16-32-18-31-23-11-20(14-30-27(23)32)4-3-19-9-10-28-13-19/h5-8,11-12,14-15,18-19,28H,9-10,13,16-17H2,1-2H3
InChIKeyKXNBFQQSVWHOOC-UHFFFAOYSA-N
MW469.55 g/mol
LogP3.43
Rot. Bonds7

About 3-[[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]-6-(2-pyrrolidin-3-ylethynyl)imidazo[4,5-b]pyridine

3-[[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]-6-(2-pyrrolidin-3-ylethynyl)imidazo[4,5-b]pyridine (PubChem CID 137405008) has the molecular formula C27H27N5O3 and a molecular weight of 469.55 g/mol. Its IUPAC name is 3-[[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]-6-(2-pyrrolidin-3-ylethynyl)imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name3-[[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]-6-(2-pyrrolidin-3-ylethynyl)imidazo[4,5-b]pyridine
PubChem CID137405008
Molecular FormulaC27H27N5O3
Molecular Weight469.55 g/mol
Exact Mass469.21
IUPAC Name3-[[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]-6-(2-pyrrolidin-3-ylethynyl)imidazo[4,5-b]pyridine
SMILESCOc1ccc(COc2ccc(Cn3cnc4cc(C#CC5CCNC5)cnc43)cc2OC)cn1
InChIInChI=1S/C27H27N5O3/c1-33-25-12-21(5-7-24(25)35-17-22-6-8-26(34-2)29-15-22)16-32-18-31-23-11-20(14-30-27(23)32)4-3-19-9-10-28-13-19/h5-8,11-12,14-15,18-19,28H,9-10,13,16-17H2,1-2H3
InChIKeyKXNBFQQSVWHOOC-UHFFFAOYSA-N
XLogP3.43
TPSA83.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]-6-(2-pyrrolidin-3-ylethynyl)imidazo[4,5-b]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]-6-(2-pyrrolidin-3-ylethynyl)imidazo[4,5-b]pyridine?
The IUPAC name of 3-[[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]-6-(2-pyrrolidin-3-ylethynyl)imidazo[4,5-b]pyridine (CID 137405008) is 3-[[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]-6-(2-pyrrolidin-3-ylethynyl)imidazo[4,5-b]pyridine.
What is the SMILES notation for 3-[[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]-6-(2-pyrrolidin-3-ylethynyl)imidazo[4,5-b]pyridine?
The canonical SMILES for 3-[[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]-6-(2-pyrrolidin-3-ylethynyl)imidazo[4,5-b]pyridine is COc1ccc(COc2ccc(Cn3cnc4cc(C#CC5CCNC5)cnc43)cc2OC)cn1.
What is the InChIKey of 3-[[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]-6-(2-pyrrolidin-3-ylethynyl)imidazo[4,5-b]pyridine?
The InChIKey is KXNBFQQSVWHOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O3/c1-33-25-12-21(5-7-24(25)35-17-22-6-8-26(34-2)29-15-22)16-32-18-31-23-11-20(14-30-27(23)32)4-3-19-9-10-28-13-19/h5-8,11-12,14-15,18-19,28H,9-10,13,16-17H2,1-2H3.
What are the key properties of 3-[[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]-6-(2-pyrrolidin-3-ylethynyl)imidazo[4,5-b]pyridine?
3-[[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]-6-(2-pyrrolidin-3-ylethynyl)imidazo[4,5-b]pyridine has a molecular weight of 469.55 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]-6-(2-pyrrolidin-3-ylethynyl)imidazo[4,5-b]pyridine is sourced from PubChem (CID 137405008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).