N-[3-(2-chloropyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)-2-ethoxy-3-(N-[2-ethoxy-5-[3-[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzoyl]-2,6-difluoroanilino)benzamide

C64H52ClF4N13O7S — CID 87091529

IUPACN-[3-(2-chloropyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)-2-ethoxy-3-(N-[2-ethoxy-5-[3-[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzoyl]-2,6-difluoroanilino)benzamide
SMILESCCOc1ccc(-c2nc3ccccn3c2-c2ccnc(Nc3ccc(N4CCN(S(C)(=O)=O)CC4)cc3OC)n2)cc1C(=O)N(c1cccc(C(=O)N(c2nc3ccccn3c2-c2ccnc(Cl)n2)c2c(F)cccc2F)c1OCC)c1c(F)cccc1F
InChIInChI=1S/C64H52ClF4N13O7S/c1-5-88-50-25-22-38(54-57(79-30-9-7-20-52(79)75-54)47-27-29-71-64(74-47)73-46-24-23-39(37-51(46)87-3)77-32-34-78(35-33-77)90(4,85)86)36-41(50)62(84)81(55-42(66)15-12-16-43(55)67)49-19-11-14-40(59(49)89-6-2)61(83)82(56-44(68)17-13-18-45(56)69)60-58(48-26-28-70-63(65)72-48)80-31-10-8-21-53(80)76-60/h7-31,36-37H,5-6,32-35H2,1-4H3,(H,71,73,74)
InChIKeyFVFHTEDVNDQWRC-UHFFFAOYSA-N
MW1258.72 g/mol
LogP12.36
Rot. Bonds18

About N-[3-(2-chloropyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)-2-ethoxy-3-(N-[2-ethoxy-5-[3-[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzoyl]-2,6-difluoroanilino)benzamide

N-[3-(2-chloropyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)-2-ethoxy-3-(N-[2-ethoxy-5-[3-[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzoyl]-2,6-difluoroanilino)benzamide (PubChem CID 87091529) has the molecular formula C64H52ClF4N13O7S and a molecular weight of 1258.72 g/mol. Its IUPAC name is N-[3-(2-chloropyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)-2-ethoxy-3-(N-[2-ethoxy-5-[3-[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzoyl]-2,6-difluoroanilino)benzamide.

Molecular Properties

Compound NameN-[3-(2-chloropyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)-2-ethoxy-3-(N-[2-ethoxy-5-[3-[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzoyl]-2,6-difluoroanilino)benzamide
PubChem CID87091529
Molecular FormulaC64H52ClF4N13O7S
Molecular Weight1258.72 g/mol
Exact Mass1257.35
IUPAC NameN-[3-(2-chloropyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)-2-ethoxy-3-(N-[2-ethoxy-5-[3-[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzoyl]-2,6-difluoroanilino)benzamide
SMILESCCOc1ccc(-c2nc3ccccn3c2-c2ccnc(Nc3ccc(N4CCN(S(C)(=O)=O)CC4)cc3OC)n2)cc1C(=O)N(c1cccc(C(=O)N(c2nc3ccccn3c2-c2ccnc(Cl)n2)c2c(F)cccc2F)c1OCC)c1c(F)cccc1F
InChIInChI=1S/C64H52ClF4N13O7S/c1-5-88-50-25-22-38(54-57(79-30-9-7-20-52(79)75-54)47-27-29-71-64(74-47)73-46-24-23-39(37-51(46)87-3)77-32-34-78(35-33-77)90(4,85)86)36-41(50)62(84)81(55-42(66)15-12-16-43(55)67)49-19-11-14-40(59(49)89-6-2)61(83)82(56-44(68)17-13-18-45(56)69)60-58(48-26-28-70-63(65)72-48)80-31-10-8-21-53(80)76-60/h7-31,36-37H,5-6,32-35H2,1-4H3,(H,71,73,74)
InChIKeyFVFHTEDVNDQWRC-UHFFFAOYSA-N
XLogP12.36
TPSA207.12 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds18
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001258.72
LogP ≤ 512.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Analyze N-[3-(2-chloropyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)-2-ethoxy-3-(N-[2-ethoxy-5-[3-[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzoyl]-2,6-difluoroanilino)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chloropyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)-2-ethoxy-3-(N-[2-ethoxy-5-[3-[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzoyl]-2,6-difluoroanilino)benzamide?
The IUPAC name of N-[3-(2-chloropyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)-2-ethoxy-3-(N-[2-ethoxy-5-[3-[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzoyl]-2,6-difluoroanilino)benzamide (CID 87091529) is N-[3-(2-chloropyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)-2-ethoxy-3-(N-[2-ethoxy-5-[3-[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzoyl]-2,6-difluoroanilino)benzamide.
What is the SMILES notation for N-[3-(2-chloropyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)-2-ethoxy-3-(N-[2-ethoxy-5-[3-[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzoyl]-2,6-difluoroanilino)benzamide?
The canonical SMILES for N-[3-(2-chloropyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)-2-ethoxy-3-(N-[2-ethoxy-5-[3-[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzoyl]-2,6-difluoroanilino)benzamide is CCOc1ccc(-c2nc3ccccn3c2-c2ccnc(Nc3ccc(N4CCN(S(C)(=O)=O)CC4)cc3OC)n2)cc1C(=O)N(c1cccc(C(=O)N(c2nc3ccccn3c2-c2ccnc(Cl)n2)c2c(F)cccc2F)c1OCC)c1c(F)cccc1F.
What is the InChIKey of N-[3-(2-chloropyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)-2-ethoxy-3-(N-[2-ethoxy-5-[3-[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzoyl]-2,6-difluoroanilino)benzamide?
The InChIKey is FVFHTEDVNDQWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H52ClF4N13O7S/c1-5-88-50-25-22-38(54-57(79-30-9-7-20-52(79)75-54)47-27-29-71-64(74-47)73-46-24-23-39(37-51(46)87-3)77-32-34-78(35-33-77)90(4,85)86)36-41(50)62(84)81(55-42(66)15-12-16-43(55)67)49-19-11-14-40(59(49)89-6-2)61(83)82(56-44(68)17-13-18-45(56)69)60-58(48-26-28-70-63(65)72-48)80-31-10-8-21-53(80)76-60/h7-31,36-37H,5-6,32-35H2,1-4H3,(H,71,73,74).
What are the key properties of N-[3-(2-chloropyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)-2-ethoxy-3-(N-[2-ethoxy-5-[3-[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzoyl]-2,6-difluoroanilino)benzamide?
N-[3-(2-chloropyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)-2-ethoxy-3-(N-[2-ethoxy-5-[3-[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzoyl]-2,6-difluoroanilino)benzamide has a molecular weight of 1258.72 g/mol, XLogP of 12.36, 18 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-chloropyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)-2-ethoxy-3-(N-[2-ethoxy-5-[3-[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzoyl]-2,6-difluoroanilino)benzamide is sourced from PubChem (CID 87091529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).