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

C36H31F2N7O2 — CID 44571811

IUPACN-(2,6-difluorophenyl)-3-[3-[2-[4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESO=C(Nc1c(F)cccc1F)c1cccc(-c2nc3ccccn3c2-c2ccnc(Nc3ccc(CCN4CCOCC4)cc3)n2)c1
InChIInChI=1S/C36H31F2N7O2/c37-28-7-4-8-29(38)33(28)43-35(46)26-6-3-5-25(23-26)32-34(45-17-2-1-9-31(45)42-32)30-14-16-39-36(41-30)40-27-12-10-24(11-13-27)15-18-44-19-21-47-22-20-44/h1-14,16-17,23H,15,18-22H2,(H,43,46)(H,39,40,41)
InChIKeyCBGHWZUASDJEQB-UHFFFAOYSA-N
MW631.69 g/mol
LogP6.61
Rot. Bonds9

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

N-(2,6-difluorophenyl)-3-[3-[2-[4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (PubChem CID 44571811) has the molecular formula C36H31F2N7O2 and a molecular weight of 631.69 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-3-[3-[2-[4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-3-[3-[2-[4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
PubChem CID44571811
Molecular FormulaC36H31F2N7O2
Molecular Weight631.69 g/mol
Exact Mass631.25
IUPAC NameN-(2,6-difluorophenyl)-3-[3-[2-[4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESO=C(Nc1c(F)cccc1F)c1cccc(-c2nc3ccccn3c2-c2ccnc(Nc3ccc(CCN4CCOCC4)cc3)n2)c1
InChIInChI=1S/C36H31F2N7O2/c37-28-7-4-8-29(38)33(28)43-35(46)26-6-3-5-25(23-26)32-34(45-17-2-1-9-31(45)42-32)30-14-16-39-36(41-30)40-27-12-10-24(11-13-27)15-18-44-19-21-47-22-20-44/h1-14,16-17,23H,15,18-22H2,(H,43,46)(H,39,40,41)
InChIKeyCBGHWZUASDJEQB-UHFFFAOYSA-N
XLogP6.61
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.69
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-3-[3-[2-[4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The IUPAC name of N-(2,6-difluorophenyl)-3-[3-[2-[4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (CID 44571811) is N-(2,6-difluorophenyl)-3-[3-[2-[4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide.
What is the SMILES notation for N-(2,6-difluorophenyl)-3-[3-[2-[4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The canonical SMILES for N-(2,6-difluorophenyl)-3-[3-[2-[4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is O=C(Nc1c(F)cccc1F)c1cccc(-c2nc3ccccn3c2-c2ccnc(Nc3ccc(CCN4CCOCC4)cc3)n2)c1.
What is the InChIKey of N-(2,6-difluorophenyl)-3-[3-[2-[4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The InChIKey is CBGHWZUASDJEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31F2N7O2/c37-28-7-4-8-29(38)33(28)43-35(46)26-6-3-5-25(23-26)32-34(45-17-2-1-9-31(45)42-32)30-14-16-39-36(41-30)40-27-12-10-24(11-13-27)15-18-44-19-21-47-22-20-44/h1-14,16-17,23H,15,18-22H2,(H,43,46)(H,39,40,41).
What are the key properties of N-(2,6-difluorophenyl)-3-[3-[2-[4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
N-(2,6-difluorophenyl)-3-[3-[2-[4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide has a molecular weight of 631.69 g/mol, XLogP of 6.61, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluorophenyl)-3-[3-[2-[4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is sourced from PubChem (CID 44571811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).