2,6-difluoro-N-[3-[3-[2-[3-(2-pyrrolidin-1-ylethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide

C36H31F2N7O — CID 67162560

IUPAC2,6-difluoro-N-[3-[3-[2-[3-(2-pyrrolidin-1-ylethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide
SMILESO=C(Nc1cccc(-c2nc3ccccn3c2-c2ccnc(Nc3cccc(CCN4CCCC4)c3)n2)c1)c1c(F)cccc1F
InChIInChI=1S/C36H31F2N7O/c37-28-12-7-13-29(38)32(28)35(46)40-27-11-6-9-25(23-27)33-34(45-20-2-1-14-31(45)43-33)30-15-17-39-36(42-30)41-26-10-5-8-24(22-26)16-21-44-18-3-4-19-44/h1-2,5-15,17,20,22-23H,3-4,16,18-19,21H2,(H,40,46)(H,39,41,42)
InChIKeyDNXSULSAFRTPOK-UHFFFAOYSA-N
MW615.69 g/mol
LogP7.37
Rot. Bonds9

About 2,6-difluoro-N-[3-[3-[2-[3-(2-pyrrolidin-1-ylethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide

2,6-difluoro-N-[3-[3-[2-[3-(2-pyrrolidin-1-ylethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide (PubChem CID 67162560) has the molecular formula C36H31F2N7O and a molecular weight of 615.69 g/mol. Its IUPAC name is 2,6-difluoro-N-[3-[3-[2-[3-(2-pyrrolidin-1-ylethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[3-[3-[2-[3-(2-pyrrolidin-1-ylethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide
PubChem CID67162560
Molecular FormulaC36H31F2N7O
Molecular Weight615.69 g/mol
Exact Mass615.26
IUPAC Name2,6-difluoro-N-[3-[3-[2-[3-(2-pyrrolidin-1-ylethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide
SMILESO=C(Nc1cccc(-c2nc3ccccn3c2-c2ccnc(Nc3cccc(CCN4CCCC4)c3)n2)c1)c1c(F)cccc1F
InChIInChI=1S/C36H31F2N7O/c37-28-12-7-13-29(38)32(28)35(46)40-27-11-6-9-25(23-27)33-34(45-20-2-1-14-31(45)43-33)30-15-17-39-36(42-30)41-26-10-5-8-24(22-26)16-21-44-18-3-4-19-44/h1-2,5-15,17,20,22-23H,3-4,16,18-19,21H2,(H,40,46)(H,39,41,42)
InChIKeyDNXSULSAFRTPOK-UHFFFAOYSA-N
XLogP7.37
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.69
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2,6-difluoro-N-[3-[3-[2-[3-(2-pyrrolidin-1-ylethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide 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 2,6-difluoro-N-[3-[3-[2-[3-(2-pyrrolidin-1-ylethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide?
The IUPAC name of 2,6-difluoro-N-[3-[3-[2-[3-(2-pyrrolidin-1-ylethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide (CID 67162560) is 2,6-difluoro-N-[3-[3-[2-[3-(2-pyrrolidin-1-ylethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide.
What is the SMILES notation for 2,6-difluoro-N-[3-[3-[2-[3-(2-pyrrolidin-1-ylethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[3-[3-[2-[3-(2-pyrrolidin-1-ylethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide is O=C(Nc1cccc(-c2nc3ccccn3c2-c2ccnc(Nc3cccc(CCN4CCCC4)c3)n2)c1)c1c(F)cccc1F.
What is the InChIKey of 2,6-difluoro-N-[3-[3-[2-[3-(2-pyrrolidin-1-ylethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide?
The InChIKey is DNXSULSAFRTPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31F2N7O/c37-28-12-7-13-29(38)32(28)35(46)40-27-11-6-9-25(23-27)33-34(45-20-2-1-14-31(45)43-33)30-15-17-39-36(42-30)41-26-10-5-8-24(22-26)16-21-44-18-3-4-19-44/h1-2,5-15,17,20,22-23H,3-4,16,18-19,21H2,(H,40,46)(H,39,41,42).
What are the key properties of 2,6-difluoro-N-[3-[3-[2-[3-(2-pyrrolidin-1-ylethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide?
2,6-difluoro-N-[3-[3-[2-[3-(2-pyrrolidin-1-ylethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide has a molecular weight of 615.69 g/mol, XLogP of 7.37, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[3-[3-[2-[3-(2-pyrrolidin-1-ylethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide is sourced from PubChem (CID 67162560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).