N-(2,6-difluorophenyl)-5-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide

C35H31F2N7O3 — CID 59452831

IUPACN-(2,6-difluorophenyl)-5-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide
SMILESCOc1ccc(-c2nc3ccccn3c2-c2ccnc(Nc3cccc(OCCN(C)C)c3)n2)cc1C(=O)Nc1c(F)cccc1F
InChIInChI=1S/C35H31F2N7O3/c1-43(2)18-19-47-24-9-6-8-23(21-24)39-35-38-16-15-28(40-35)33-31(41-30-12-4-5-17-44(30)33)22-13-14-29(46-3)25(20-22)34(45)42-32-26(36)10-7-11-27(32)37/h4-17,20-21H,18-19H2,1-3H3,(H,42,45)(H,38,39,40)
InChIKeyBXXIOBDDCFIKNO-UHFFFAOYSA-N
MW635.68 g/mol
LogP6.68
Rot. Bonds11

About N-(2,6-difluorophenyl)-5-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide

N-(2,6-difluorophenyl)-5-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide (PubChem CID 59452831) has the molecular formula C35H31F2N7O3 and a molecular weight of 635.68 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-5-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-5-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide
PubChem CID59452831
Molecular FormulaC35H31F2N7O3
Molecular Weight635.68 g/mol
Exact Mass635.25
IUPAC NameN-(2,6-difluorophenyl)-5-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide
SMILESCOc1ccc(-c2nc3ccccn3c2-c2ccnc(Nc3cccc(OCCN(C)C)c3)n2)cc1C(=O)Nc1c(F)cccc1F
InChIInChI=1S/C35H31F2N7O3/c1-43(2)18-19-47-24-9-6-8-23(21-24)39-35-38-16-15-28(40-35)33-31(41-30-12-4-5-17-44(30)33)22-13-14-29(46-3)25(20-22)34(45)42-32-26(36)10-7-11-27(32)37/h4-17,20-21H,18-19H2,1-3H3,(H,42,45)(H,38,39,40)
InChIKeyBXXIOBDDCFIKNO-UHFFFAOYSA-N
XLogP6.68
TPSA105.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.68
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-5-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide?
The IUPAC name of N-(2,6-difluorophenyl)-5-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide (CID 59452831) is N-(2,6-difluorophenyl)-5-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide.
What is the SMILES notation for N-(2,6-difluorophenyl)-5-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide?
The canonical SMILES for N-(2,6-difluorophenyl)-5-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide is COc1ccc(-c2nc3ccccn3c2-c2ccnc(Nc3cccc(OCCN(C)C)c3)n2)cc1C(=O)Nc1c(F)cccc1F.
What is the InChIKey of N-(2,6-difluorophenyl)-5-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide?
The InChIKey is BXXIOBDDCFIKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31F2N7O3/c1-43(2)18-19-47-24-9-6-8-23(21-24)39-35-38-16-15-28(40-35)33-31(41-30-12-4-5-17-44(30)33)22-13-14-29(46-3)25(20-22)34(45)42-32-26(36)10-7-11-27(32)37/h4-17,20-21H,18-19H2,1-3H3,(H,42,45)(H,38,39,40).
What are the key properties of N-(2,6-difluorophenyl)-5-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide?
N-(2,6-difluorophenyl)-5-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide has a molecular weight of 635.68 g/mol, XLogP of 6.68, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluorophenyl)-5-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide is sourced from PubChem (CID 59452831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).