N-(2,6-difluorophenyl)-2-ethoxy-5-[3-[2-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide

C41H42F2N8O5S — CID 25124152

IUPACN-(2,6-difluorophenyl)-2-ethoxy-5-[3-[2-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCCOc1ccc(-c2nc3ccccn3c2-c2ccnc(Nc3cc(C)c(N4CCN(CCS(C)(=O)=O)CC4)cc3OC)n2)cc1C(=O)Nc1c(F)cccc1F
InChIInChI=1S/C41H42F2N8O5S/c1-5-56-34-13-12-27(24-28(34)40(52)48-38-29(42)9-8-10-30(38)43)37-39(51-16-7-6-11-36(51)47-37)31-14-15-44-41(45-31)46-32-23-26(2)33(25-35(32)55-3)50-19-17-49(18-20-50)21-22-57(4,53)54/h6-16,23-25H,5,17-22H2,1-4H3,(H,48,52)(H,44,45,46)
InChIKeyCYBKPFHHWKWSTM-UHFFFAOYSA-N
MW796.90 g/mol
LogP6.61
Rot. Bonds13

About N-(2,6-difluorophenyl)-2-ethoxy-5-[3-[2-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide

N-(2,6-difluorophenyl)-2-ethoxy-5-[3-[2-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (PubChem CID 25124152) has the molecular formula C41H42F2N8O5S and a molecular weight of 796.90 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-2-ethoxy-5-[3-[2-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-2-ethoxy-5-[3-[2-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
PubChem CID25124152
Molecular FormulaC41H42F2N8O5S
Molecular Weight796.90 g/mol
Exact Mass796.30
IUPAC NameN-(2,6-difluorophenyl)-2-ethoxy-5-[3-[2-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCCOc1ccc(-c2nc3ccccn3c2-c2ccnc(Nc3cc(C)c(N4CCN(CCS(C)(=O)=O)CC4)cc3OC)n2)cc1C(=O)Nc1c(F)cccc1F
InChIInChI=1S/C41H42F2N8O5S/c1-5-56-34-13-12-27(24-28(34)40(52)48-38-29(42)9-8-10-30(38)43)37-39(51-16-7-6-11-36(51)47-37)31-14-15-44-41(45-31)46-32-23-26(2)33(25-35(32)55-3)50-19-17-49(18-20-50)21-22-57(4,53)54/h6-16,23-25H,5,17-22H2,1-4H3,(H,48,52)(H,44,45,46)
InChIKeyCYBKPFHHWKWSTM-UHFFFAOYSA-N
XLogP6.61
TPSA143.29 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500796.90
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-2-ethoxy-5-[3-[2-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The IUPAC name of N-(2,6-difluorophenyl)-2-ethoxy-5-[3-[2-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (CID 25124152) is N-(2,6-difluorophenyl)-2-ethoxy-5-[3-[2-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide.
What is the SMILES notation for N-(2,6-difluorophenyl)-2-ethoxy-5-[3-[2-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The canonical SMILES for N-(2,6-difluorophenyl)-2-ethoxy-5-[3-[2-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is CCOc1ccc(-c2nc3ccccn3c2-c2ccnc(Nc3cc(C)c(N4CCN(CCS(C)(=O)=O)CC4)cc3OC)n2)cc1C(=O)Nc1c(F)cccc1F.
What is the InChIKey of N-(2,6-difluorophenyl)-2-ethoxy-5-[3-[2-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The InChIKey is CYBKPFHHWKWSTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42F2N8O5S/c1-5-56-34-13-12-27(24-28(34)40(52)48-38-29(42)9-8-10-30(38)43)37-39(51-16-7-6-11-36(51)47-37)31-14-15-44-41(45-31)46-32-23-26(2)33(25-35(32)55-3)50-19-17-49(18-20-50)21-22-57(4,53)54/h6-16,23-25H,5,17-22H2,1-4H3,(H,48,52)(H,44,45,46).
What are the key properties of N-(2,6-difluorophenyl)-2-ethoxy-5-[3-[2-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
N-(2,6-difluorophenyl)-2-ethoxy-5-[3-[2-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide has a molecular weight of 796.90 g/mol, XLogP of 6.61, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluorophenyl)-2-ethoxy-5-[3-[2-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is sourced from PubChem (CID 25124152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).